Molcas Forum
Support and discussions for Molcas and OpenMolcas users and developers
You are not logged in.
- Topics: Active | Unanswered
Announcement
Welcome to the Molcas forum.
Please note: The forum's URL has changed. The new URL is: https://molcasforum.univie.ac.at. Please update your bookmarks!
You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2024-05-20 13:00:15
- okd3
- Member
- From: Japan
- Registered: 2024-05-11
- Posts: 2
Problem with (QD-)NEVPT2 combined with RICD or Cholesky decomposition
Dear Molcas developers
I've encountered an issue when using (QD-)NEVPT2 in conjunction with RICD or Cholesky decomposition.
When I attempted non-relativistic QD-NEVPT2 calculations, I noticed that the results differed depending on whether I used RICD, Cholesky decomposition, or neither of them.
Here, I would like to share this issue using QD-NEVPT2/DMRG-CI calculations on benzene as examples.
6 π-orbitals were optimized in SA-CASSSCF before DMRG-CI.
The energies of DMRG-CI wavefunctions are almost the same as those of CASSCF wavvefunctions.
However, it seems that when RICD or Cholesky decomposition is used, there may be some discrepancies in the diagonal and off-diagonal parts of the effective Hamiltonian.
In particular, the contributions of class (0)' appears to be quite large.
This leads to errors in the total energy of benzene of at least a few Hartrees.
Versions of programs I used are:
OpenMolcas version 24.02
DMRG version 3.1.1-22a0f5706267a24c183ae1bd3831b54e5a70fcc4 (HEAD) release-3.1.1
NEVPT version 2.1 (e1484fd4901ae93ab0188bde417cf5dc440a8a3b (HEAD))
MOLCAS_NEW_DEFAULTS was set to NO.
I would be grateful for any information on this issue.
Thank you in advance.
Input without RICD and Cholesky decomposition:
&GATEWAY
COORD
12
C 0.000000 1.398591 0.000000
C 1.211215 0.699295 0.000000
C 1.211215 -0.699295 0.000000
C 0.000000 -1.398591 0.000000
C -1.211215 -0.699295 0.000000
C -1.211215 0.699295 0.000000
H 0.000000 2.491722 0.000000
H 2.157895 1.245861 0.000000
H 2.157895 -1.245861 0.000000
H 0.000000 -2.491722 0.000000
H -2.157895 -1.245861 0.000000
H -2.157895 1.245861 0.000000
BASIS=cc-pVDZ
GROUP=C1
&SEWARD
&SCF
&RASSCF
spin=1
inactive=18
ras2=6
nactel=6
ciroot=10 10 1
Outo=canonical
alter= 2; 1 17 19; 1 24 30
&DMRGSCF
ActiveSpaceOptimizer=QCMaquis
DMRGSettings
max_bond_dimension=128
nsweeps=20
conv_thresh=1e-10
ietl_jcd_tol=1e-8
ENDDMRGSettings
OOptimizationSettings
CIONLY
Spin=1
Inactive=18
Ras2=6
NActEl=6
ciroot=10 10 1
NEVPT2Prep
ENDOOptimizationSettings
&MOTRA
Frozen=0
HDF5
&NEVPT2
STATES=10The result is:
QD-NEVPT2: FINAL RESULTS
Second order contribution of each class to the energies
(to the diagonal elements of Heff)
state number: 1
-----------------
class norm(sc) energy(sc) norm(pc) energy(pc)
(0) 0.122427543581517 -0.394406729650715 0.122427543581517 -0.394406729650715
(+1) 0.007528502359797 -0.022812648447039 0.007530770988399 -0.022814993667611
(-1) 0.049074008654544 -0.149029283601489 0.049093187842439 -0.149047580847309
(+2) 0.001464705784270 -0.003528675480206 0.001485276859924 -0.003544908111657
(-2) 0.006290507934664 -0.019758923831252 0.006327648814276 -0.019794671898486
(+1)' 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000
(-1)' 0.007812041329451 -0.013079230388934 0.008151626680931 -0.013251386868126
(0)' 0.065312156282608 -0.120060771380988 0.066044641469858 -0.120488358584041
-------------------------------------------------------------------------------------
Total 0.259909465926851 -0.722676262780624 0.261060696237345 -0.723348629627946
state number: 2
-----------------
class norm(sc) energy(sc) norm(pc) energy(pc)
(0) 0.122443283213710 -0.394466682678927 0.122443283213710 -0.394466682678927
(+1) 0.007913743691564 -0.023917644534775 0.007924280837216 -0.023928145521746
(-1) 0.051174435208173 -0.154370367379504 0.051234560411008 -0.154425035466637
(+2) 0.001364812307714 -0.003273360424319 0.001387592269793 -0.003291009443325
(-2) 0.005226740266696 -0.016311133003831 0.005273992765144 -0.016354986569748
(+1)' 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000
(-1)' 0.005673098374204 -0.009358178993136 0.005893085229597 -0.009477791820908
(0)' 0.055309085049485 -0.102126995202990 0.057075190573668 -0.103103489460953
-------------------------------------------------------------------------------------
Total 0.249105198111546 -0.703824362217484 0.251231985300136 -0.705047140962244
state number: 3
-----------------
class norm(sc) energy(sc) norm(pc) energy(pc)
(0) 0.122427763366650 -0.394441205602527 0.122427763366650 -0.394441205602527
(+1) 0.008154179820065 -0.024133693753411 0.008172990909309 -0.024151960291099
(-1) 0.052747583522572 -0.155732694766042 0.052870592166778 -0.155841295908438
(+2) 0.002081694672880 -0.004840856251071 0.002133758783347 -0.004879784770042
(-2) 0.009126238504961 -0.027387985180546 0.009251269392509 -0.027498638486871
(+1)' 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000
(-1)' 0.016676207074644 -0.025021430814706 0.019301255559592 -0.026150063681549
(0)' 0.089848106012295 -0.151635858992348 0.094476014741035 -0.153728882045919
-------------------------------------------------------------------------------------
Total 0.301061772974066 -0.783193725360653 0.308633644919219 -0.786691830786446
state number: 4
-----------------
class norm(sc) energy(sc) norm(pc) energy(pc)
(0) 0.122472185766620 -0.394518151577400 0.122472185766620 -0.394518151577400
(+1) 0.008146008608479 -0.024553305588504 0.008162673848494 -0.024569513699887
(-1) 0.052966573829941 -0.158605336182657 0.053065203890040 -0.158694053486970
(+2) 0.001136961341131 -0.002731249590803 0.001156334383552 -0.002746216119064
(-2) 0.004784838119785 -0.014711944403471 0.004836954789491 -0.014759601784346
(+1)' 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000
(-1)' 0.008291901112977 -0.012285752317187 0.009014757526470 -0.012605276237740
(0)' 0.053429333628995 -0.096114088467134 0.055841399934764 -0.097360399995724
-------------------------------------------------------------------------------------
Total 0.251227802407926 -0.703519828127161 0.254549510139430 -0.705253212901131
state number: 5
-----------------
class norm(sc) energy(sc) norm(pc) energy(pc)
(0) 0.122472189467371 -0.394518154887334 0.122472189467371 -0.394518154887334
(+1) 0.008140633681340 -0.024547958702032 0.008162596920829 -0.024569428810636
(-1) 0.052904777911926 -0.158550274053767 0.053059623340443 -0.158688787632115
(+2) 0.001136772198362 -0.002731113114984 0.001155886833985 -0.002745855801845
(-2) 0.004784705968261 -0.014711868402836 0.004836701244027 -0.014759372965372
(+1)' 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000
(-1)' 0.008291673418822 -0.012285574595296 0.009014481200882 -0.012605076917028
(0)' 0.053402859775415 -0.096099036723698 0.055834961021410 -0.097357537779335
-------------------------------------------------------------------------------------
Total 0.251133612421497 -0.703443980479948 0.254536440028947 -0.705244214793666
state number: 6
-----------------
class norm(sc) energy(sc) norm(pc) energy(pc)
(0) 0.122433096612132 -0.394451770076324 0.122433096612132 -0.394451770076324
(+1) 0.008273410962699 -0.024370528313010 0.008304446981761 -0.024400336315988
(-1) 0.053452669677735 -0.157034068972077 0.053652339758255 -0.157208471741562
(+2) 0.002129826567910 -0.004744404643997 0.002197953972053 -0.004793510795681
(-2) 0.008629948271098 -0.024975125913472 0.008788077973153 -0.025113502428468
(+1)' 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000
(-1)' 0.019051965583330 -0.026324255970114 0.023443967970366 -0.027986288407404
(0)' 0.106182509176050 -0.168427814391226 0.120833770472877 -0.173922013552493
-------------------------------------------------------------------------------------
Total 0.320153426850954 -0.800327968280219 0.339653653740596 -0.807875893317919
state number: 7
-----------------
class norm(sc) energy(sc) norm(pc) energy(pc)
(0) 0.122433100418292 -0.394451773815911 0.122433100418292 -0.394451773815911
(+1) 0.008273352739191 -0.024370495338102 0.008304442576806 -0.024400325657472
(-1) 0.053453144294106 -0.157034501232899 0.053652594258563 -0.157208719642574
(+2) 0.002130276753008 -0.004744723620885 0.002197932755313 -0.004793496797252
(-2) 0.008630608375255 -0.024975757713026 0.008787775791595 -0.025113267644628
(+1)' 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000
(-1)' 0.019051333408728 -0.026323714277256 0.023442724944092 -0.027985543149323
(0)' 0.106115109602655 -0.168397747652219 0.120831366045936 -0.173921321007627
-------------------------------------------------------------------------------------
Total 0.320086925591234 -0.800298713650294 0.339649936790597 -0.807874447714786
state number: 8
-----------------
class norm(sc) energy(sc) norm(pc) energy(pc)
(0) 0.122452263749860 -0.394505938903125 0.122452263749860 -0.394505938903125
(+1) 0.008451825957813 -0.025062513469865 0.008476106400220 -0.025086145387331
(-1) 0.054325480395120 -0.160232198383119 0.054460163656197 -0.160351589287889
(+2) 0.001905438022181 -0.004374090082957 0.001976322718444 -0.004424679026524
(-2) 0.006996537212725 -0.020680774167899 0.007167345857644 -0.020825203996261
(+1)' 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000
(-1)' 0.013581211925903 -0.019420058014471 0.017194854458794 -0.020705207672617
(0)' 0.075809023924827 -0.126993704916632 0.081921904348180 -0.129897572739512
-------------------------------------------------------------------------------------
Total 0.283521781188428 -0.751269277938072 0.293648961189338 -0.755796337013259
state number: 9
-----------------
class norm(sc) energy(sc) norm(pc) energy(pc)
(0) 0.122472541895600 -0.394541717150871 0.122472541895600 -0.394541717150871
(+1) 0.008464947547550 -0.025290704409982 0.008486811846733 -0.025312167147200
(-1) 0.054674868922001 -0.161927040979659 0.054826339126425 -0.162062339133428
(+2) 0.001378093553148 -0.003217085772517 0.001420217946813 -0.003248149202843
(-2) 0.005562870294942 -0.016564735293057 0.005683981765365 -0.016669458539541
(+1)' 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000
(-1)' 0.010353615576365 -0.014363348418844 0.011728855564538 -0.014891977870695
(0)' 0.061513270440202 -0.105007733962744 0.065177292369386 -0.106836745028595
-------------------------------------------------------------------------------------
Total 0.264420208229808 -0.720912365987669 0.269796040514859 -0.723562554073174
state number: 10
-----------------
class norm(sc) energy(sc) norm(pc) energy(pc)
(0) 0.122441963672869 -0.394495695878164 0.122441963672869 -0.394495695878164
(+1) 0.008534339656580 -0.025173185671275 0.008563679905617 -0.025201509190873
(-1) 0.054721736913047 -0.160513298289750 0.054872969733134 -0.160647016926763
(+2) 0.001969175719556 -0.004524064002268 0.002022761098046 -0.004563276648333
(-2) 0.007696036687167 -0.022712097332181 0.007823708479422 -0.022820725590629
(+1)' 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000
(-1)' 0.018682815188286 -0.026754770952339 0.021818140340183 -0.028009941376586
(0)' 0.084811262764899 -0.140805966600774 0.090272228125333 -0.143478646709920
-------------------------------------------------------------------------------------
Total 0.298857330602405 -0.774979078726745 0.307815451354603 -0.779216812321269
*******************************************
* Second order Effective Hamiltonian (SC) *
*******************************************
1 2 3 4 5
1 -231.5096296308 -0.0000000010 -0.0000000015 -0.0000591617 0.0001358737
2 -0.0000000011 -231.3126018014 0.0000000670 -0.0000000213 0.0000000004
3 -0.0000000020 -0.0000005892 -231.2768228625 0.0000007529 -0.0000000157
4 0.0000253836 -0.0000000024 0.0000008325 -231.1948759691 -0.0002664535
5 0.0000095217 0.0000000004 -0.0000000139 -0.0004655798 -231.1948002294
6 -0.0000008008 0.0004139246 -0.0001841548 -0.0000001338 0.0000000770
7 0.0000000084 0.0000931128 0.0007873017 0.0000000885 0.0000000194
8 -0.0422042369 -0.0000000044 0.0000000072 0.0000157866 -0.0000849061
9 -0.0159872492 -0.0000000036 -0.0000000014 0.0001303517 -0.0002223361
10 -0.0000000356 -0.0000000005 0.0000000008 0.0003528999 0.0001291010
6 7 8 9 10
1 -0.0000005728 0.0000000092 -0.0447321670 -0.0176323648 -0.0000014834
2 0.0004413219 -0.0002955971 -0.0000000043 -0.0000000018 -0.0000000007
3 -0.0000089578 -0.0000493855 0.0000000038 -0.0000000024 0.0000000005
4 -0.0000000194 0.0000001187 -0.0003368773 0.0003702330 -0.0000602259
5 0.0000001000 0.0000000203 -0.0001254595 0.0001382722 0.0001739742
6 -231.2431149492 0.0000183178 -0.0000004145 -0.0000004789 0.0000000439
7 0.0003965928 -231.2430866636 0.0000000090 -0.0000000065 0.0000000001
8 -0.0000006407 0.0000000086 -231.1182372501 0.0184466033 -0.0000005725
9 -0.0000005704 -0.0000000042 0.0179215670 -231.0713795065 0.0000003482
10 0.0000000978 0.0000000006 -0.0000000221 -0.0000000212 -231.1058478649
**************************************************
* Zero + second order Effective Hamiltonian (SC) *
**************************************************
1 2 3 4 5
1 -231.5096296308 -0.0000000010 -0.0000000015 -0.0000591617 0.0001358737
2 -0.0000000011 -231.3126018014 0.0000000670 -0.0000000213 0.0000000004
3 -0.0000000020 -0.0000005892 -231.2768228625 0.0000007529 -0.0000000157
4 0.0000253836 -0.0000000024 0.0000008325 -231.1948759691 -0.0002664535
5 0.0000095217 0.0000000004 -0.0000000139 -0.0004655798 -231.1948002294
6 -0.0000008008 0.0004139246 -0.0001841548 -0.0000001338 0.0000000770
7 0.0000000084 0.0000931128 0.0007873017 0.0000000885 0.0000000194
8 -0.0422042369 -0.0000000044 0.0000000072 0.0000157866 -0.0000849061
9 -0.0159872492 -0.0000000036 -0.0000000014 0.0001303517 -0.0002223361
10 -0.0000000356 -0.0000000005 0.0000000008 0.0003528999 0.0001291010
6 7 8 9 10
1 -0.0000005728 0.0000000092 -0.0447321670 -0.0176323648 -0.0000014834
2 0.0004413219 -0.0002955971 -0.0000000043 -0.0000000018 -0.0000000007
3 -0.0000089578 -0.0000493855 0.0000000038 -0.0000000024 0.0000000005
4 -0.0000000194 0.0000001187 -0.0003368773 0.0003702330 -0.0000602259
5 0.0000001000 0.0000000203 -0.0001254595 0.0001382722 0.0001739742
6 -231.2431149492 0.0000183178 -0.0000004145 -0.0000004789 0.0000000439
7 0.0003965928 -231.2430866636 0.0000000090 -0.0000000065 0.0000000001
8 -0.0000006407 0.0000000086 -231.1182372501 0.0184466033 -0.0000005725
9 -0.0000005704 -0.0000000042 0.0179215670 -231.0713795065 0.0000003482
10 0.0000000978 0.0000000006 -0.0000000221 -0.0000000212 -231.1058478649
Eigenvalues of Heff (non-Hermitian):
n. Real Imag
1 -231.51488392 0.00000000
2 -231.31260404 0.00000000
3 -231.27682176 0.00000000
4 -231.24318285 0.00000000
5 -231.24301763 0.00000000
6 -231.19519250 0.00000000
7 -231.19448397 0.00000000
8 -231.12131840 0.00000000
9 -231.10584785 0.00000000
10 -231.06304381 0.00000000
Right eigenvectors
1 2 3 4 5
1 0.9940433303 0.0000000107 0.0000000151 0.0000007264 -0.0000004751
2 0.0000000008 0.9999814094 -0.0002626430 -0.0056162044 -0.0030721943
3 0.0000000073 0.0000131736 -0.9997112678 -0.0013661745 -0.0014846509
4 -0.0000056354 0.0000000203 0.0000101206 -0.0000024620 -0.0000023351
5 -0.0000023565 0.0000000022 -0.0000001109 0.0000000461 -0.0000007993
6 0.0000031440 -0.0059561945 -0.0054713410 -0.2318851119 0.1750535962
7 -0.0000000381 -0.0013055616 0.0233960747 0.9727260080 0.9845529929
8 0.1042983432 0.0000000054 0.0000000284 -0.0000009251 0.0000005959
9 0.0316182395 0.0000000013 -0.0000000296 -0.0000005800 0.0000005002
10 0.0000000993 0.0000000050 -0.0000000129 0.0000001674 -0.0000001222
6 7 8 9 10
1 -0.0000878536 -0.0002514355 0.0904452628 -0.0000005783 0.0732972691
2 0.0000001205 -0.0000001160 0.0000000192 -0.0000000025 0.0000000180
3 -0.0000057876 0.0000052901 0.0000000002 -0.0000000002 -0.0000000028
4 -0.6435398830 0.5613508037 0.0060938847 -0.0006821532 -0.0016544161
5 -0.7654033874 -0.8275745235 0.0022378129 0.0019594503 -0.0006138391
6 0.0000006063 -0.0000028472 0.0000011350 0.0000003217 0.0000029848
7 -0.0000015887 0.0000007544 -0.0000000729 0.0000000012 0.0000000241
8 -0.0006120764 -0.0006878867 -0.9277938419 -0.0000289271 -0.3660952588
9 -0.0006196987 -0.0020215690 0.3619061661 0.0000198886 -0.9276845680
10 0.0036478902 -0.0010296032 -0.0001583076 0.9999978470 -0.0000149039
Left eigenvectors
1 2 3 4 5
1 0.9932698950 0.0000000182 0.0000000042 0.0000033752 -0.0000033174
2 0.0000000032 0.9999706241 0.0000097818 -0.0056355729 0.0060965823
3 0.0000000046 -0.0001282748 -0.9999988978 0.0094860179 0.0001023399
4 0.0001634291 0.0000001710 0.0000091878 -0.0000031762 0.0000022552
5 -0.0003679680 0.0000000008 -0.0000001606 0.0000014591 -0.0000016111
6 0.0000024273 -0.0063750577 -0.0002486616 -0.9844993558 0.9727162011
7 -0.0000000368 0.0042535957 -0.0014636998 0.1750407787 0.2319181175
8 0.1104401956 0.0000000134 0.0000000473 -0.0000017631 0.0000017152
9 0.0348957990 -0.0000000051 -0.0000000324 -0.0000021960 0.0000021939
10 0.0000039076 0.0000000046 0.0000000064 0.0000003115 -0.0000003085
6 7 8 9 10
1 0.0004157190 -0.0002134109 0.0851820692 0.0000125828 0.0670835512
2 0.0000000102 -0.0000000219 0.0000000197 -0.0000000008 0.0000000263
3 -0.0000083647 0.0000078663 -0.0000000486 0.0000000233 -0.0000000136
4 -0.8275562012 0.7654072129 0.0003907339 0.0039563607 -0.0010007130
5 -0.5613444526 -0.6435350842 0.0001000003 0.0014395580 0.0018734715
6 -0.0000008336 -0.0000016234 0.0000027226 0.0000007137 0.0000040090
7 -0.0000022814 0.0000015929 -0.0000000712 0.0000000079 0.0000000081
8 -0.0052131511 0.0026700520 -0.9244910208 -0.0001290752 -0.3569029271
9 0.0039374056 -0.0020097752 0.3715645351 0.0000278578 -0.9317272060
10 0.0005351787 0.0017832209 -0.0000340129 0.9999911286 0.0000038918
Heff~ (Hermitian) --> SC
1 2 3 4 5
1 -231.5096236122 -0.0000000014 -0.0000000013 -0.0000117464 0.0000755689
2 -0.0000000014 -231.3126011957 0.0000011266 -0.0000000112 0.0000000003
3 -0.0000000013 0.0000011266 -231.2768185292 0.0000007961 -0.0000000149
4 -0.0000117464 -0.0000000112 0.0000007961 -231.1948733817 -0.0003520043
5 0.0000755689 0.0000000003 -0.0000000149 -0.0003520043 -231.1948013767
6 -0.0000007478 0.0004243073 -0.0001356993 -0.0000001050 0.0000000812
7 0.0000000070 -0.0001332926 0.0003003424 0.0000001051 0.0000000198
8 -0.0434711115 -0.0000000040 0.0000000050 -0.0001740916 -0.0001018361
9 -0.0168097427 -0.0000000026 -0.0000000021 0.0002584219 -0.0000539409
10 -0.0000007281 -0.0000000006 0.0000000006 0.0001298767 0.0001517812
6 7 8 9 10
1 -0.0000007478 0.0000000070 -0.0434711115 -0.0168097427 -0.0000007281
2 0.0004243073 -0.0001332926 -0.0000000040 -0.0000000026 -0.0000000006
3 -0.0001356993 0.0003003424 0.0000000050 -0.0000000021 0.0000000006
4 -0.0000001050 0.0000001051 -0.0001740916 0.0002584219 0.0001298767
5 0.0000000812 0.0000000198 -0.0001018361 -0.0000539409 0.0001517812
6 -231.2431081731 0.0000845000 -0.0000004629 -0.0000004974 0.0000000557
7 0.0000845000 -231.2430983787 0.0000000109 -0.0000000043 -0.0000000003
8 -0.0000004629 0.0000000109 -231.1182412772 0.0181809453 -0.0000007877
9 -0.0000004974 -0.0000000043 0.0181809453 -231.0713825036 0.0000004387
10 0.0000000557 -0.0000000003 -0.0000007877 0.0000004387 -231.1058482995
eigenvectors of Heff~ (Hermitian) --> SC
1 2 3 4 5
1 -0.9936617077 0.0000000143 0.0000000137 -0.0000024370 0.0000022472
2 -0.0000000031 0.9999794907 -0.0001126778 0.0057630050 -0.0027916377
3 -0.0000000048 -0.0000708021 -0.9999520667 -0.0090616119 -0.0037076060
4 -0.0000678155 0.0000000883 0.0000096968 0.0000032154 0.0000001654
5 0.0001947536 0.0000000018 -0.0000001382 -0.0000009100 0.0000014450
6 -0.0000029778 -0.0061078580 -0.0040457980 0.7272987771 -0.6862818768
7 0.0000000302 0.0019254147 0.0089153232 -0.6862369589 -0.7273208686
8 -0.1073784427 0.0000000093 0.0000000371 0.0000016684 -0.0000014601
9 -0.0332601596 -0.0000000017 -0.0000000340 0.0000016685 -0.0000016322
10 -0.0000019906 0.0000000047 -0.0000000024 -0.0000002985 0.0000002754
6 7 8 9 10
1 0.0001726694 0.0002211500 0.0878083570 0.0000062816 -0.0701856423
2 0.0000000732 0.0000000760 0.0000000169 -0.0000000024 -0.0000000205
3 -0.0000071282 -0.0000066187 -0.0000000190 0.0000000098 0.0000000070
4 -0.7425933791 -0.6697306536 0.0034611555 0.0014523772 0.0013532543
5 -0.6697305299 0.7426011099 0.0010878335 0.0017006300 -0.0007038962
6 0.0000005195 0.0000026891 0.0000014810 0.0000004059 -0.0000032074
7 -0.0000019503 -0.0000011829 -0.0000000870 -0.0000000005 -0.0000000036
8 -0.0028711793 -0.0008616908 -0.9261616030 -0.0000824261 0.3615045811
9 0.0017032456 0.0018887960 0.3667440604 0.0000255881 0.9297236615
10 0.0022172137 -0.0002903096 -0.0000931529 0.9999974955 0.0000056801
eigenvalues of Heff~ matrix (Hermitian) --> SC
1
1 -231.5148839241
2 -231.3126040441
3 -231.2768217559
4 -231.2431828495
5 -231.2430176272
6 -231.1951924984
7 -231.1944839699
8 -231.1213184006
9 -231.1058478527
10 -231.0630438051
*******************************************
* Second order effective Hamiltonian (PC) *
*******************************************
1 2 3 4 5
1 -231.5103019977 -0.0000000013 -0.0000000007 0.0002912871 -0.0005144426
2 -0.0000000003 -231.3138245801 -0.0000000092 -0.0000000045 -0.0000000009
3 -0.0000000022 -0.0000000078 -231.2803209679 0.0000008700 -0.0000000175
4 -0.0000004237 -0.0000000021 0.0000008573 -231.1966093539 -0.0000873133
5 -0.0000001561 0.0000000002 -0.0000000218 -0.0001211261 -231.1966004637
6 -0.0000008287 -0.0000006091 -0.0000001641 -0.0000001659 0.0000000727
7 0.0000000083 -0.0000001487 0.0000007689 0.0000000881 0.0000000231
8 -0.0438540827 0.0000000020 0.0000000025 0.0003194518 -0.0005465691
9 -0.0164302784 0.0000000007 0.0000000029 -0.0002020482 0.0003547214
10 -0.0000000159 -0.0000000020 0.0000000006 0.0003589905 0.0001927865
6 7 8 9 10
1 -0.0000010710 0.0000000149 -0.0549466326 -0.0220289009 -0.0000000224
2 0.0000465164 -0.0000383549 -0.0000000279 0.0000000014 0.0000000013
3 -0.0000383800 -0.0000526912 -0.0000000034 0.0000000013 -0.0000000016
4 -0.0000002654 0.0000001347 0.0000001506 -0.0000002510 0.0000000275
5 0.0000000636 0.0000000273 0.0000000519 -0.0000000921 -0.0000000278
6 -231.2506628742 0.0000072692 -0.0000005354 -0.0000005133 0.0000000378
7 0.0000092759 -231.2506623977 0.0000000106 -0.0000000033 -0.0000000023
8 -0.0000005478 0.0000000101 -231.1227643091 0.0205373205 0.0000000215
9 -0.0000006554 0.0000000036 0.0200435331 -231.0740296946 -0.0000000505
10 0.0000000365 0.0000000011 0.0000000190 -0.0000000512 -231.1100855985
**************************************************
* Zero + second order effective Hamiltonian (PC) *
**************************************************
1 2 3 4 5
1 -231.5103019977 -0.0000000013 -0.0000000007 0.0002912871 -0.0005144426
2 -0.0000000003 -231.3138245801 -0.0000000092 -0.0000000045 -0.0000000009
3 -0.0000000022 -0.0000000078 -231.2803209679 0.0000008700 -0.0000000175
4 -0.0000004237 -0.0000000021 0.0000008573 -231.1966093539 -0.0000873133
5 -0.0000001561 0.0000000002 -0.0000000218 -0.0001211261 -231.1966004637
6 -0.0000008287 -0.0000006091 -0.0000001641 -0.0000001659 0.0000000727
7 0.0000000083 -0.0000001487 0.0000007689 0.0000000881 0.0000000231
8 -0.0438540827 0.0000000020 0.0000000025 0.0003194518 -0.0005465691
9 -0.0164302784 0.0000000007 0.0000000029 -0.0002020482 0.0003547214
10 -0.0000000159 -0.0000000020 0.0000000006 0.0003589905 0.0001927865
6 7 8 9 10
1 -0.0000010710 0.0000000149 -0.0549466326 -0.0220289009 -0.0000000224
2 0.0000465164 -0.0000383549 -0.0000000279 0.0000000014 0.0000000013
3 -0.0000383800 -0.0000526912 -0.0000000034 0.0000000013 -0.0000000016
4 -0.0000002654 0.0000001347 0.0000001506 -0.0000002510 0.0000000275
5 0.0000000636 0.0000000273 0.0000000519 -0.0000000921 -0.0000000278
6 -231.2506628742 0.0000072692 -0.0000005354 -0.0000005133 0.0000000378
7 0.0000092759 -231.2506623977 0.0000000106 -0.0000000033 -0.0000000023
8 -0.0000005478 0.0000000101 -231.1227643091 0.0205373205 0.0000000215
9 -0.0000006554 0.0000000036 0.0200435331 -231.0740296946 -0.0000000505
10 0.0000000365 0.0000000011 0.0000000190 -0.0000000512 -231.1100855985
Eigenvalues of Heff (non-Hermitian):
n. Real Imag
1 -231.51702957 0.00000000
2 -231.31382458 0.00000000
3 -231.28032097 0.00000000
4 -231.25067085 0.00000000
5 -231.25065442 0.00000000
6 -231.19670784 0.00000000
7 -231.19650198 0.00000000
8 -231.12620879 0.00000000
9 -231.11008560 0.00000000
10 -231.06385764 0.00000000
Right eigenvectors
1 2 3 4 5
1 -0.9935455316 -0.0000000032 0.0000000152 -0.0000032992 -0.0000030946
2 -0.0000000154 1.0000000000 0.0000002366 0.0009450142 0.0000198406
3 -0.0000000114 0.0000002483 -0.9999999996 0.0004415585 -0.0021901620
4 -0.0000012877 0.0000000176 0.0000102405 0.0000051411 0.0000013448
5 -0.0000004759 -0.0000000018 -0.0000002454 -0.0000004069 -0.0000011484
6 -0.0000033712 0.0000096435 -0.0000055389 0.6735853822 0.6520740811
7 0.0000000352 0.0000023523 0.0000259271 -0.7391086827 0.7581520926
8 -0.1088490172 -0.0000000111 -0.0000000052 0.0000014691 0.0000013480
9 -0.0319244130 -0.0000000021 0.0000000262 0.0000020474 0.0000019670
10 -0.0000000365 0.0000000096 -0.0000000176 -0.0000001818 -0.0000001767
6 7 8 9 10
1 0.0009452671 0.0029304320 -0.1088904881 -0.0000004094 -0.0930861330
2 0.0000000329 -0.0000000173 -0.0000001393 0.0000000062 -0.0000000389
3 -0.0000067450 0.0000067106 -0.0000000215 -0.0000000096 0.0000000011
4 -0.6633605943 0.6308372665 0.0000039898 0.0000003176 -0.0000009946
5 -0.7482801709 -0.7758502588 0.0000014155 -0.0000003219 -0.0000003739
6 0.0000010302 -0.0000029860 -0.0000016230 0.0000002689 -0.0000032201
7 -0.0000014033 0.0000006939 0.0000000806 -0.0000000163 0.0000000013
8 -0.0025531054 -0.0081371381 0.9159881486 0.0000026892 0.3888585401
9 0.0016148326 0.0050126851 -0.3861457927 -0.0000002767 0.9165827882
10 0.0044145545 -0.0008897699 -0.0000025193 1.0000000000 -0.0000008330
Left eigenvectors
1 2 3 4 5
1 -0.9898089968 -0.0000000275 0.0000000178 -0.0000028400 -0.0000027137
2 -0.0000000048 0.9999995443 0.0000002649 -0.0000057774 -0.0000087120
3 -0.0000000047 0.0000002564 -0.9999975858 -0.0000211057 0.0000133703
4 0.0010074278 0.0000000364 0.0000103913 0.0000034003 0.0000011804
5 -0.0017728993 0.0000000090 -0.0000001965 -0.0000007549 -0.0000012987
6 -0.0000043634 -0.0007365538 -0.0012935248 0.7581538809 0.7391090862
7 0.0000000610 0.0006073288 -0.0017762699 -0.6520756799 0.6735857469
8 -0.1357621082 0.0000001383 -0.0000000205 0.0000017515 0.0000016167
9 -0.0429260040 -0.0000000216 0.0000000071 0.0000016330 0.0000016342
10 -0.0000000529 -0.0000000060 -0.0000000093 -0.0000002144 -0.0000001878
6 7 8 9 10
1 0.0000010099 -0.0000004980 -0.0873699443 -0.0000003207 -0.0712893485
2 0.0000000126 -0.0000000143 0.0000000090 -0.0000000096 0.0000000060
3 -0.0000077907 0.0000078257 0.0000000362 0.0000000243 0.0000000142
4 -0.7758893096 0.7482912138 0.0049375934 0.0041458894 -0.0006459274
5 -0.6308690666 -0.6633703786 -0.0084612381 0.0022241383 0.0011751367
6 0.0000030780 -0.0000044509 -0.0000011973 0.0000002526 -0.0000039403
7 -0.0000022491 0.0000015186 0.0000000558 0.0000000119 0.0000000324
8 0.0000034393 -0.0000017700 0.9137941541 0.0000025978 0.3802591724
9 -0.0000024558 0.0000012417 -0.3965485649 -0.0000002204 0.9221274274
10 0.0000000433 -0.0000004512 -0.0000026071 0.9999889323 -0.0000007960
Heff~ (Hermitian) --> PC
1 2 3 4 5
1 -231.5102088412 -0.0000000005 -0.0000000014 0.0001426644 -0.0002747872
2 -0.0000000005 -231.3138245657 -0.0000000056 -0.0000000032 -0.0000000004
3 -0.0000000014 -0.0000000056 -231.2803209310 0.0000008633 -0.0000000195
4 0.0001426644 -0.0000000032 0.0000008633 -231.1966086311 -0.0001032440
5 -0.0002747872 -0.0000000004 -0.0000000195 -0.0001032440 -231.1965992878
6 -0.0000009455 0.0000222105 -0.0000186318 -0.0000002161 0.0000000683
7 0.0000000118 -0.0000198178 -0.0000267082 0.0000001131 0.0000000252
8 -0.0493981123 -0.0000000129 -0.0000000005 0.0001553370 -0.0002891368
9 -0.0192240768 0.0000000010 0.0000000022 -0.0000953320 0.0001815442
10 -0.0000000082 -0.0000000003 -0.0000000006 0.0001717406 0.0001003226
6 7 8 9 10
1 -0.0000009455 0.0000000118 -0.0493981123 -0.0192240768 -0.0000000082
2 0.0000222105 -0.0000198178 -0.0000000129 0.0000000010 -0.0000000003
3 -0.0000186318 -0.0000267082 -0.0000000005 0.0000000022 -0.0000000006
4 -0.0000002161 0.0000001131 0.0001553370 -0.0000953320 0.0001717406
5 0.0000000683 0.0000000252 -0.0002891368 0.0001815442 0.0001003226
6 -231.2506628922 0.0000082016 -0.0000005427 -0.0000005828 0.0000000372
7 0.0000082016 -231.2506624310 0.0000000104 0.0000000004 -0.0000000006
8 -0.0000005427 0.0000000104 -231.1228415570 0.0202553060 0.0000000483
9 -0.0000005828 0.0000000004 0.0202553060 -231.0740470452 -0.0000000727
10 0.0000000372 -0.0000000006 0.0000000483 -0.0000000727 -231.1100860552
eigenvectors of Heff~ (Hermitian) --> PC
1 2 3 4 5
1 0.9917782875 -0.0000000158 -0.0000000166 -0.0000030850 0.0000029201
2 0.0000000097 0.9999998889 -0.0000002824 0.0004709099 -0.0000200217
3 0.0000000079 0.0000002207 0.9999993975 0.0001770554 0.0010833407
4 -0.0004894569 0.0000000262 -0.0000103126 0.0000043291 -0.0000013078
5 0.0009395464 0.0000000040 0.0000002200 -0.0000005862 0.0000012248
6 0.0000038512 -0.0003516850 0.0006279722 0.7171911855 -0.6968760903
7 -0.0000000488 0.0003138069 0.0009003481 -0.6968762804 -0.7171907282
8 0.1223626022 0.0000000637 0.0000000128 0.0000016097 -0.0000014808
9 0.0374446214 -0.0000000118 -0.0000000166 0.0000018508 -0.0000018126
10 -0.0000000128 0.0000000018 0.0000000135 -0.0000001977 0.0000001821
6 7 8 9 10
1 -0.0004093407 0.0014274300 0.0981003353 -0.0000004368 0.0821580640
2 -0.0000000231 -0.0000000166 0.0000000650 -0.0000000017 0.0000000163
3 0.0000072934 0.0000072952 -0.0000000062 0.0000000065 -0.0000000080
4 0.7220190575 0.6918660736 -0.0023565195 0.0019835304 0.0002990619
5 0.6918681874 -0.7220087146 0.0043882947 0.0011572366 -0.0005901761
6 -0.0000020168 -0.0000036856 0.0000014182 0.0000002622 0.0000035696
7 0.0000018328 0.0000011053 -0.0000000670 -0.0000000025 -0.0000000178
8 0.0011108996 -0.0040228950 -0.9149517696 0.0000028085 -0.3845428911
9 -0.0007104480 0.0024985473 0.3914265872 -0.0000003758 -0.9194435163
10 -0.0022328114 -0.0005367911 0.0000023556 0.9999973632 0.0000008601
eigenvalues of Heff~ matrix (Hermitian) --> PC
1
1 -231.5170295671
2 -231.3138245797
3 -231.2803209667
4 -231.2506708515
5 -231.2506544219
6 -231.1967078429
7 -231.1965019755
8 -231.1262087936
9 -231.1100855984
10 -231.0638576400
Summary of the QD-NEVPT2 energies
------------------------------------------------------------------------
state diagonalization strongly-contracted partially-contracted
@ 1 -230.7869534 -231.5148839 -231.5170296
@ 2 -230.6087774 -231.3126040 -231.3138246
@ 3 -230.4936291 -231.2768218 -231.2803210
@ 4 -230.4913561 -231.2431828 -231.2506709
@ 5 -230.4913562 -231.2430176 -231.2506544
@ 6 -230.4427870 -231.1951925 -231.1967078
@ 7 -230.4427879 -231.1944840 -231.1965020
@ 8 -230.3669680 -231.1213184 -231.1262088
@ 9 -230.3504671 -231.1058479 -231.1100856
@ 10 -230.3308688 -231.0630438 -231.0638576
------------------------------------------------------------------------Here is the input with RICD:
&GATEWAY
COORD
12
C 0.000000 1.398591 0.000000
C 1.211215 0.699295 0.000000
C 1.211215 -0.699295 0.000000
C 0.000000 -1.398591 0.000000
C -1.211215 -0.699295 0.000000
C -1.211215 0.699295 0.000000
H 0.000000 2.491722 0.000000
H 2.157895 1.245861 0.000000
H 2.157895 -1.245861 0.000000
H 0.000000 -2.491722 0.000000
H -2.157895 -1.245861 0.000000
H -2.157895 1.245861 0.000000
BASIS=cc-pVDZ
GROUP=C1
RICD
&SEWARD
&SCF
&RASSCF
spin=1
inactive=18
ras2=6
nactel=6
ciroot=10 10 1
Outo=canonical
alter= 2; 1 17 19; 1 24 30
&DMRGSCF
ActiveSpaceOptimizer=QCMaquis
DMRGSettings
max_bond_dimension=128
nsweeps=20
conv_thresh=1e-10
ietl_jcd_tol=1e-8
ENDDMRGSettings
OOptimizationSettings
CIONLY
Spin=1
Inactive=18
Ras2=6
NActEl=6
ciroot=10 10 1
NEVPT2Prep
ENDOOptimizationSettings
&MOTRA
Frozen=0
CTOnly
Kpq
HDF5
&NEVPT2
STATES=10The result is:
QD-NEVPT2: FINAL RESULTS
Second order contribution of each class to the energies
(to the diagonal elements of Heff)
state number: 1
-----------------
class norm(sc) energy(sc) norm(pc) energy(pc)
(0) 0.088961358319260 -0.243492188367248 0.088961358319260 -0.243492188367248
(+1) 0.006685635987377 -0.021401054822813 0.006690618145502 -0.021406642174016
(-1) 0.036907250794250 -0.113274899713466 0.036983212096595 -0.113339534507684
(+2) 0.001908741498276 -0.003942570429063 0.001878700483548 -0.003904960197396
(-2) 0.003357155450788 -0.010148564461431 0.016310850085822 -0.009343318327514
(+1)' 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000
(-1)' 1.273692464101529 -1.318070990718311 1.342471741484539 -1.333757031421880
(0)' 2.436093237955646 -3.165968828673473 67.581504134554464 -3.229466268164005
-------------------------------------------------------------------------------------
Total 3.847605844107124 -4.876299097185806 69.074800615169735 -4.954709943159742
state number: 2
-----------------
class norm(sc) energy(sc) norm(pc) energy(pc)
(0) 0.089179153917161 -0.243718882917608 0.089179153917161 -0.243718882917608
(+1) 0.006922071519739 -0.022250043365011 0.006923680970840 -0.022251831515565
(-1) 0.039041344392879 -0.118529606740392 0.039104999034681 -0.118581052214914
(+2) 0.001688827115831 -0.003551501360687 0.001647385620470 -0.003502454432266
(-2) 0.002936246108366 -0.008921668472939 0.012136269035490 -0.008307519326853
(+1)' 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000
(-1)' 1.335098008316477 -1.377298851473464 26.420038594403444 -1.307563984415232
(0)' 2.476694805107708 -3.199967787147494 2.857112833710514 -3.197957627156350
-------------------------------------------------------------------------------------
Total 3.951560456478162 -4.974238341477597 29.426142916692598 -4.901883351978788
state number: 3
-----------------
class norm(sc) energy(sc) norm(pc) energy(pc)
(0) 0.089120801141151 -0.243657457951880 0.089120801141151 -0.243657457951880
(+1) 0.007126337557840 -0.022456143040068 0.007130625789822 -0.022460566259604
(-1) 0.040317824439238 -0.119493186275885 0.040430184080249 -0.119580109959805
(+2) 0.002595764451459 -0.005306362716644 0.002593837386261 -0.005293875565702
(-2) 0.004749635965184 -0.013619169229870 0.094618005516456 -0.014627869162856
(+1)' 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000
(-1)' 1.354860123437218 -1.323059556912761 1.561460109032979 -1.337080280121631
(0)' 2.520703545413416 -3.239554824159375 3.896332752106404 -3.247713344033742
-------------------------------------------------------------------------------------
Total 4.019474032405505 -4.967146700286481 5.691686315053323 -4.990413503055218
state number: 4
-----------------
class norm(sc) energy(sc) norm(pc) energy(pc)
(0) 0.089323105039833 -0.243868716716040 0.089323105039833 -0.243868716716040
(+1) 0.007047985582588 -0.022678246443996 0.007052242805324 -0.022682523714352
(-1) 0.040685278182643 -0.122267553886605 0.040764101708935 -0.122329768130820
(+2) 0.001451828188461 -0.003032012606738 0.003068415459867 -0.002902134358278
(-2) 0.002797167084404 -0.008396642215580 0.120566762522560 -0.008066380295539
(+1)' 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000
(-1)' 1.366757339530079 -1.405705193461015 3.615149284785517 -1.376936983515734
(0)' 2.507277810336942 -3.227248043673832 2.848057388068862 -3.256654214369882
-------------------------------------------------------------------------------------
Total 4.015340513944950 -5.033196409003811 6.723981300390898 -5.033440721100645
state number: 5
-----------------
class norm(sc) energy(sc) norm(pc) energy(pc)
(0) 0.089309805246013 -0.243853316504312 0.089309805246013 -0.243853316504312
(+1) 0.007074678882729 -0.022775475237491 0.007079037460276 -0.022780268790172
(-1) 0.040717891980639 -0.122337090285185 0.040788354625780 -0.122393002485296
(+2) 0.001428389431682 -0.002989198999555 0.001408164815821 -0.002949942865009
(-2) 0.002762308561909 -0.008336340355353 6.133761795483752 -0.009488836024348
(+1)' 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000
(-1)' 1.367238490117561 -1.406474472143078 1.601151206414213 -1.425731105891817
(0)' 2.507737439383442 -3.227981252865853 26.857946145298985 -3.151585370738793
-------------------------------------------------------------------------------------
Total 4.016269003603974 -5.034747146390824 34.731444509344840 -4.978781843299746
state number: 6
-----------------
class norm(sc) energy(sc) norm(pc) energy(pc)
(0) 0.089149693113197 -0.243687886633322 0.089149693113197 -0.243687886633322
(+1) 0.007207913893394 -0.022633798503904 0.007218553197503 -0.022644037237358
(-1) 0.040951197766054 -0.120628962136708 0.041221475592369 -0.120840178625962
(+2) 0.002669088599083 -0.005222615306152 0.002671328839789 -0.005203641963732
(-2) 0.004705036439459 -0.013031097965971 0.026666227027042 -0.012938821334342
(+1)' 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000
(-1)' 1.387753698931788 -1.352045659804090 1.610437205139461 -1.378573789047120
(0)' 2.548654847499344 -3.266577181242542 17.265785445823635 -3.370070364467630
-------------------------------------------------------------------------------------
Total 4.081091476242316 -5.023827201592688 19.043149928732998 -5.153958719309466
state number: 7
-----------------
class norm(sc) energy(sc) norm(pc) energy(pc)
(0) 0.089147989547325 -0.243685649028186 0.089147989547325 -0.243685649028186
(+1) 0.007217672770955 -0.022664200439517 0.007228713439182 -0.022675568261431
(-1) 0.040966308534922 -0.120639389733218 0.041320174442337 -0.120920110052245
(+2) 0.002663535214809 -0.005220942510349 0.002663916193538 -0.005199556521571
(-2) 0.004680882142283 -0.013002231673933 0.274615154827471 -0.013223802058309
(+1)' 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000
(-1)' 1.387175177468600 -1.351636486862148 8.084836145306227 -1.397779611101128
(0)' 2.550260730312672 -3.2680620009969951546.924882590083598 -1.334105573421368
-------------------------------------------------------------------------------------
Total 4.082112295991568 -5.0249109012443451555.424694683839789 -3.137589870444237
state number: 8
-----------------
class norm(sc) energy(sc) norm(pc) energy(pc)
(0) 0.089328460973167 -0.243872919836547 0.089328460973167 -0.243872919836547
(+1) 0.007294324347292 -0.023159122588001 0.007299666979766 -0.023164503459767
(-1) 0.041952859630718 -0.123921392075888 0.042067037803279 -0.124009843386187
(+2) 0.002259819553583 -0.004664535852775 0.002245547690720 -0.004633461301654
(-2) 0.003953795447540 -0.011237378838697 0.485728384657124 -0.012344751718434
(+1)' 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000
(-1)' 1.450963616177521 -1.419995030034598 1.729873845203423 -1.451484083601920
(0)' 2.554192068055118 -3.267522917537932 2.635667027007878 -3.282423403639197
-------------------------------------------------------------------------------------
Total 4.149944944184937 -5.094373296764435 4.992209970315358 -5.141932966943704
state number: 9
-----------------
class norm(sc) energy(sc) norm(pc) energy(pc)
(0) 0.089423146229257 -0.243970823955817 0.089423146229257 -0.243970823955817
(+1) 0.007278963155706 -0.023312987040236 0.007282539035282 -0.023316632474354
(-1) 0.042386829176479 -0.125582328584693 0.042488369659801 -0.125661225901005
(+2) 0.001661557872101 -0.003450280588651 0.001641208344887 -0.003418213470921
(-2) 0.003245951127227 -0.009377938619816 0.013971070739294 -0.009305362241599
(+1)' 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000
(-1)' 1.430250454727912 -1.429831767856806 2.358496659219762 -1.478234734282581
(0)' 2.549345141759541 -3.261935629676890 2.552573517085315 -3.260936595652702
-------------------------------------------------------------------------------------
Total 4.123592044048221 -5.097461756322913 5.065876510313597 -5.144843587978979
state number: 10
-----------------
class norm(sc) energy(sc) norm(pc) energy(pc)
(0) 0.089319714763499 -0.243863198907722 0.089319714763499 -0.243863198907722
(+1) 0.007365459229163 -0.023264310383718 0.007372046879533 -0.023270978124830
(-1) 0.042330212349258 -0.124259724013074 0.042461411568249 -0.124361428695240
(+2) 0.002402710042038 -0.004927185727430 0.002404158576810 -0.004911894859525
(-2) 0.004211150951112 -0.012113137353366 0.004257666289512 -0.012073487256118
(+1)' 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000
(-1)' 1.449440898992986 -1.396814645770830 75.021848762986536 -1.131404907828419
(0)' 2.566925164816548 -3.278865962415585 2.597315422874321 -3.287740693832652
-------------------------------------------------------------------------------------
Total 4.161995311144601 -5.084108164571726 77.764979183938465 -4.827626589504505
*******************************************
* Second order Effective Hamiltonian (SC) *
*******************************************
1 2 3 4 5
1 -235.6632412286 -0.0000000043 0.0066860916 0.0000509290 -0.0036548922
2 -0.0000000019 -235.5830233241 -0.0000000098 -0.0000342527 -0.0002812174
3 0.0018779501 -0.0000000114 -235.4607496100 0.0002426737 0.0006697266
4 -0.0006147677 0.0000922485 0.0004192062 -235.5245462800 -0.0039134063
5 -0.0002304243 -0.0002461405 0.0001576125 -0.0032213666 -235.5260971240
6 0.0004381648 0.0012989413 -0.0002789675 -0.0011348086 0.0019325615
7 -0.0018312455 0.0003107502 0.0011651327 0.0011809146 0.0010025155
8 0.0419483429 0.0000000016 -0.0071488164 0.0026293795 -0.0105719735
9 0.0061241965 -0.0000000141 0.0021334734 -0.0004714716 0.0047679277
10 0.0000000036 -0.0040006226 0.0000000081 0.0071412744 0.0033591734
6 7 8 9 10
1 0.0000906165 -0.0019896580 0.0963815329 0.0174247092 0.0000000136
2 -0.0020703301 0.0028333515 0.0000000015 0.0000000009 -0.0057159802
3 -0.0059461826 -0.0052224659 -0.0080909177 0.0025769491 -0.0000000010
4 -0.0010931117 0.0011619590 -0.0011619742 0.0012545349 0.0002083854
5 0.0017187458 0.0009229973 -0.0004354709 0.0004700702 -0.0005559823
6 -235.4665971953 -0.0006390731 -0.0002456316 -0.0001050171 0.0001288615
7 -0.0003605036 -235.4676818512 0.0010260861 0.0004462988 0.0000308336
8 -0.0000419769 0.0011295985 -235.4613476753 -0.0063889334 -0.0000000043
9 -0.0000165127 0.0004816488 -0.0063241396 -235.4479352165 0.0000000505
10 0.0000673540 0.0000757311 -0.0000000057 0.0000000561 -235.4149768554
**************************************************
* Zero + second order Effective Hamiltonian (SC) *
**************************************************
1 2 3 4 5
1 -235.6632412286 -0.0000000043 0.0066860916 0.0000509290 -0.0036548922
2 -0.0000000019 -235.5830233241 -0.0000000098 -0.0000342527 -0.0002812174
3 0.0018779501 -0.0000000114 -235.4607496100 0.0002426737 0.0006697266
4 -0.0006147677 0.0000922485 0.0004192062 -235.5245462800 -0.0039134063
5 -0.0002304243 -0.0002461405 0.0001576125 -0.0032213666 -235.5260971240
6 0.0004381648 0.0012989413 -0.0002789675 -0.0011348086 0.0019325615
7 -0.0018312455 0.0003107502 0.0011651327 0.0011809146 0.0010025155
8 0.0419483429 0.0000000016 -0.0071488164 0.0026293795 -0.0105719735
9 0.0061241965 -0.0000000141 0.0021334734 -0.0004714716 0.0047679277
10 0.0000000036 -0.0040006226 0.0000000081 0.0071412744 0.0033591734
6 7 8 9 10
1 0.0000906165 -0.0019896580 0.0963815329 0.0174247092 0.0000000136
2 -0.0020703301 0.0028333515 0.0000000015 0.0000000009 -0.0057159802
3 -0.0059461826 -0.0052224659 -0.0080909177 0.0025769491 -0.0000000010
4 -0.0010931117 0.0011619590 -0.0011619742 0.0012545349 0.0002083854
5 0.0017187458 0.0009229973 -0.0004354709 0.0004700702 -0.0005559823
6 -235.4665971953 -0.0006390731 -0.0002456316 -0.0001050171 0.0001288615
7 -0.0003605036 -235.4676818512 0.0010260861 0.0004462988 0.0000308336
8 -0.0000419769 0.0011295985 -235.4613476753 -0.0063889334 -0.0000000043
9 -0.0000165127 0.0004816488 -0.0063241396 -235.4479352165 0.0000000505
10 0.0000673540 0.0000757311 -0.0000000057 0.0000000561 -235.4149768554
Eigenvalues of Heff (non-Hermitian):
n. Real Imag
1 -235.68233896 0.00000000
2 -235.58314490 0.00000000
3 -235.52910840 0.00000000
4 -235.52168568 0.00000000
5 -235.46681986 0.00108061
6 -235.46681986 -0.00108061
7 -235.46328803 0.00000000
8 -235.44901252 0.00000000
9 -235.43913494 0.00000000
10 -235.41484321 0.00000000
Right eigenvectors
1 2 3 4 5
1 0.9815857275 -0.0001839636 0.0257431160 0.0474909725 -0.0903813586
2 -0.0003152634 -0.9996372852 0.0015626820 -0.0039970817 -0.0005802599
3 -0.0146608040 0.0006645167 -0.0035564548 0.0072382765 -0.7322349895
4 0.0026663401 0.0014728241 0.6689044435 -0.8165275350 0.0021677783
5 0.0010542873 -0.0048523156 0.7355430515 0.5632262878 -0.0131616014
6 -0.0022067940 0.0112789051 -0.0107364375 -0.0364642575 -0.3138597014
7 0.0093916162 0.0027520297 -0.0249712049 0.0070600382 -0.2576145642
8 -0.1877125926 -0.0003644464 0.0695435293 0.0979857168 -0.1516617341
9 -0.0306121204 0.0001485234 -0.0356036141 -0.0374371562 0.0714566243
10 -0.0000912964 -0.0237521807 -0.0634248726 0.0367823878 0.0013152772
6 7 8 9 10
1 -0.0158231337 0.1254103882 -0.2416164818 0.2941961004 -0.0008634661
2 0.0153385787 0.0079265799 -0.0005042213 -0.0005379610 0.0339710914
3 0.0000000000 0.9231162848 0.0308969628 -0.3194339578 0.0007060354
4 0.0140538216 0.0058076890 -0.0070840263 -0.0207015157 -0.0019925850
5 -0.0004071827 -0.0004008210 -0.0023337388 -0.0070086393 0.0049688639
6 -0.2412371218 -0.1210016928 0.0049048445 0.0032408553 -0.0014051097
7 0.4506084186 0.2458004673 -0.0171772800 -0.0117085673 -0.0003139327
8 -0.0220520534 0.2186258301 -0.3782078792 0.7853467745 -0.0022816296
9 -0.0094145273 -0.0957870185 -0.8928873422 -0.4404157268 0.0010606572
10 -0.0010432562 -0.0003908568 0.0016873560 0.0070338957 -0.9994036508
Left eigenvectors
1 2 3 4 5
1 0.9116405175 -0.0005662349 -0.0000159771 -0.0001658211 0.0159116483
2 -0.0000249357 -0.9989632685 -0.0034377641 -0.0048514252 -0.0047092717
3 -0.0397626182 -0.0002347429 -0.0032062094 0.0018763973 0.1428567039
4 0.0060725815 0.0025720980 0.5693352351 -0.7386813010 -0.0056228573
5 -0.0031604894 -0.0025748011 0.8214367792 0.6729692063 -0.0266074755
6 -0.0014909097 -0.0175996230 -0.0131810979 -0.0356139220 -0.2610257362
7 0.0097467911 0.0244108580 -0.0235263558 0.0045004729 -0.7100206045
8 -0.4013144026 0.0002055415 0.0138473121 -0.0082922226 0.0400186431
9 -0.0783145118 -0.0000219795 -0.0122486053 0.0074533136 -0.0039706055
10 -0.0000122820 -0.0339571449 0.0028111212 0.0047307124 0.0003004672
6 7 8 9 10
1 -0.0067308112 0.0335848912 -0.1110441051 0.1443826854 0.0008161664
2 -0.0070660312 -0.0094220388 -0.0002378071 0.0009122414 0.0237124618
3 -0.0758782192 0.4428620951 0.0392726964 -0.2726028903 -0.0014147799
4 0.0119576224 0.0175766122 -0.0108283382 0.0325264222 -0.0639759969
5 -0.0177552232 -0.0556419463 0.0109034609 -0.1330383041 -0.0285463902
6 -0.6307492529 -0.7803624865 -0.0091999815 0.0479368108 -0.0016685084
7 0.0000000000 -0.4111535736 -0.0486206153 0.0624028277 -0.0018741955
8 -0.0226336543 0.1374759720 -0.4413288376 0.8449882251 0.0042265085
9 0.0052745473 -0.0483601491 -0.8880714156 -0.4072765451 -0.0033489466
10 0.0005439808 0.0005130124 0.0002846563 -0.0034609495 -0.9972421228
Heff~ (Hermitian) --> SC
1 2 3 4 5
1 -235.6606605200 0.0000247530 0.0043084113 -0.0006674228 -0.0008643531
2 0.0000247530 -235.5829890280 0.0001028031 0.0000293681 -0.0002349882
3 0.0043084113 0.0001028031 -235.4622770180 0.0003400846 0.0004539928
4 -0.0006674228 0.0000293681 0.0003400846 -235.5243811552 -0.0036310472
5 -0.0008643531 -0.0002349882 0.0004539928 -0.0036310472 -235.5256748817
6 0.0009676032 0.0002392168 -0.0016285290 -0.0011538999 0.0019947509
7 -0.0005418512 0.0012792265 -0.0002310991 0.0011177090 0.0011704112
8 0.0671763940 0.0000088394 -0.0080827908 0.0008942590 -0.0056617962
9 0.0113961588 0.0000009752 0.0023479575 0.0004364096 0.0024347021
10 0.0000478615 -0.0048531622 0.0000116809 0.0037796257 0.0013578579
6 7 8 9 10
1 0.0009676032 -0.0005418512 0.0671763940 0.0113961588 0.0000478615
2 0.0002392168 0.0012792265 0.0000088394 0.0000009752 -0.0048531622
3 -0.0016285290 -0.0002310991 -0.0080827908 0.0023479575 0.0000116809
4 -0.0011538999 0.0011177090 0.0008942590 0.0004364096 0.0037796257
5 0.0019947509 0.0011704112 -0.0056617962 0.0024347021 0.0013578579
6 -235.4659745169 0.0000623991 -0.0002534910 -0.0001651388 0.0000930787
7 0.0000623991 -235.4668560886 0.0007672330 0.0002633302 0.0000116084
8 -0.0002534910 0.0007672330 -235.4641500511 -0.0067396921 0.0000151737
9 -0.0001651388 0.0002633302 -0.0067396921 -235.4481054088 -0.0000103685
10 0.0000930787 0.0000116084 0.0000151737 -0.0000103685 -235.4151276920
eigenvectors of Heff~ (Hermitian) --> SC
1 2 3 4 5
1 0.9530362034 0.0002677574 -0.0120598262 0.0212247321 0.0014667722
2 -0.0002364352 0.9995108299 0.0010388949 -0.0043817421 -0.0111623148
3 -0.0289923993 -0.0009223321 0.0034343318 0.0041440520 -0.0898691791
4 0.0057633212 -0.0019591519 -0.6219871265 -0.7816329520 -0.0169222835
5 -0.0043490241 0.0035889620 -0.7801590410 0.6198840316 -0.0204170812
6 -0.0047989512 -0.0021532901 0.0133678301 -0.0384796712 -0.0688686310
7 0.0034837458 -0.0110142475 0.0261436940 0.0024856465 -0.9928059773
8 -0.2963366351 -0.0000428387 -0.0442422940 0.0469751931 -0.0018783826
9 -0.0545768743 -0.0000532290 0.0246623168 -0.0150846697 0.0261195648
10 -0.0002169202 0.0288877924 0.0299628076 0.0196411329 0.0010973586
6 7 8 9 10
1 -0.0557210325 0.0870245285 -0.1770124916 -0.2216129814 -0.0000741019
2 -0.0010537780 -0.0006577170 -0.0003284238 -0.0000805711 -0.0288359378
3 -0.4898750220 0.8153508129 0.0330754202 0.2918634021 0.0006624590
4 0.0164381721 0.0174761812 -0.0088821562 -0.0065291909 0.0340789025
5 -0.0170784459 -0.0375119840 0.0040499486 0.0693151179 0.0112781357
6 -0.8533094648 -0.5149698867 0.0025226115 -0.0151952269 0.0013325712
7 0.1049204265 -0.0402860962 -0.0261167193 -0.0141271905 0.0004941111
8 -0.1236962789 0.2255616164 -0.4083684129 -0.8216282019 -0.0007377027
9 0.0436780335 -0.0906737334 -0.8944401139 0.4305223172 0.0011285659
10 0.0008680558 0.0002499767 0.0009312326 -0.0018380449 0.9989372546
eigenvalues of Heff~ matrix (Hermitian) --> SC
1
1 -235.6823389612
2 -235.5831448957
3 -235.5291083988
4 -235.5216856798
5 -235.4668198645
6 -235.4668198645
7 -235.4632880258
8 -235.4490125181
9 -235.4391349384
10 -235.4148432135
*******************************************
* Second order effective Hamiltonian (PC) *
*******************************************
1 2 3 4 5
1 -235.7416520746 -0.0000051897 0.0589370045 -0.0603815273 -0.0198224235
2 -0.0000010418 -235.5106683346 -0.0000014489 -0.0016783530 0.0001214807
3 0.0078605320 -0.0000160041 -235.4840164128 0.0020292557 0.0058700556
4 -0.0014400133 -0.0282203500 0.0065119268 -235.5247905921 0.0455054384
5 -0.0005433643 0.0753058898 0.0024376842 0.0290011532 -235.4701318209
6 0.0064068721 0.0201406256 0.0151441963 -0.0154352609 -0.0035668441
7 -0.0267660913 0.0048100660 -0.0633182946 -0.0649742749 -0.0062096922
8 0.0425088190 -0.0000106308 0.1274872070 0.0551300151 -0.0229439527
9 -0.0451388921 0.0000016597 0.1390647819 -0.0325032304 -0.0000893802
10 -0.0000006166 0.0312631150 -0.0000050842 -0.0774055772 0.1292404261
6 7 8 9 10
1 0.0082536297 -0.1428828193 0.0376325305 0.0958287382 0.0001911362
2 -0.2707890649 2.0751770927 0.0000090693 -0.0000047985 0.2487546870
3 0.0545224427 -1.1192182422 0.0104141610 0.0044624098 0.0000083653
4 0.0159033917 -0.1682739662 -0.0160027356 0.0478989747 -0.2052158536
5 0.0091104470 0.2483360788 -0.0059960504 0.0179479793 0.5480740419
6 -235.5967287130 -0.5273471452 -0.0027918293 -0.0006345129 -0.2394063102
7 -0.0346869163 -233.5803608204 0.0116978905 0.0026066255 -0.0573778645
8 -0.0446972199 -0.0045011418 -235.5089073455 0.0206557415 -0.0000496153
9 -0.0521887624 -0.1241118677 0.0518551490 -235.4953170481 0.0000479516
10 0.0030326586 -0.1232307339 -0.0000005570 -0.0000061787 -235.1584952803
**************************************************
* Zero + second order effective Hamiltonian (PC) *
**************************************************
1 2 3 4 5
1 -235.7416520746 -0.0000051897 0.0589370045 -0.0603815273 -0.0198224235
2 -0.0000010418 -235.5106683346 -0.0000014489 -0.0016783530 0.0001214807
3 0.0078605320 -0.0000160041 -235.4840164128 0.0020292557 0.0058700556
4 -0.0014400133 -0.0282203500 0.0065119268 -235.5247905921 0.0455054384
5 -0.0005433643 0.0753058898 0.0024376842 0.0290011532 -235.4701318209
6 0.0064068721 0.0201406256 0.0151441963 -0.0154352609 -0.0035668441
7 -0.0267660913 0.0048100660 -0.0633182946 -0.0649742749 -0.0062096922
8 0.0425088190 -0.0000106308 0.1274872070 0.0551300151 -0.0229439527
9 -0.0451388921 0.0000016597 0.1390647819 -0.0325032304 -0.0000893802
10 -0.0000006166 0.0312631150 -0.0000050842 -0.0774055772 0.1292404261
6 7 8 9 10
1 0.0082536297 -0.1428828193 0.0376325305 0.0958287382 0.0001911362
2 -0.2707890649 2.0751770927 0.0000090693 -0.0000047985 0.2487546870
3 0.0545224427 -1.1192182422 0.0104141610 0.0044624098 0.0000083653
4 0.0159033917 -0.1682739662 -0.0160027356 0.0478989747 -0.2052158536
5 0.0091104470 0.2483360788 -0.0059960504 0.0179479793 0.5480740419
6 -235.5967287130 -0.5273471452 -0.0027918293 -0.0006345129 -0.2394063102
7 -0.0346869163 -233.5803608204 0.0116978905 0.0026066255 -0.0573778645
8 -0.0446972199 -0.0045011418 -235.5089073455 0.0206557415 -0.0000496153
9 -0.0521887624 -0.1241118677 0.0518551490 -235.4953170481 0.0000479516
10 0.0030326586 -0.1232307339 -0.0000005570 -0.0000061787 -235.1584952803
Eigenvalues of Heff (non-Hermitian):
n. Real Imag
1 -235.72475861 0.00000000
2 -235.69731896 0.00000000
3 -235.57729709 0.10925109
4 -235.57729709 -0.10925109
5 -235.54315548 0.00195813
6 -235.54315548 -0.00195813
7 -235.46167278 0.01295652
8 -235.46167278 -0.01295652
9 -234.96362402 0.00000000
10 -233.52111615 0.00000000
Right eigenvectors
1 2 3 4 5
1 -0.9444525821 0.4650520222 -0.0881084206 0.0888180338 0.2511513735
2 0.1222868422 0.1861048759 -0.8444048170 0.0000000000 -0.0748809298
3 -0.0279605536 0.0072316656 0.1491728174 0.0397818621 -0.3759009424
4 0.0940225680 0.2512129616 0.1117001790 -0.0612998767 -0.0304370509
5 -0.0579680358 -0.5595455570 0.0329117350 0.0988450501 -0.0947932263
6 0.0347855092 0.4618841973 -0.0425003317 0.3820238086 -0.1013388585
7 -0.0100320805 0.0242951082 0.0117423892 0.0078244515 -0.0154158518
8 0.1982759131 -0.1761784454 -0.1668841293 -0.0676119310 0.6758414305
9 -0.1978921768 0.3185594552 -0.1804328679 0.0145922419 0.4359462760
10 0.0169585893 0.1624619255 0.0826908062 -0.0207250619 0.0277770988
6 7 8 9 10
1 -0.1488412151 0.1058134545 0.0740550568 0.0093875913 -0.0522230379
2 0.0144337783 0.1828402280 -0.0252885242 -0.3990883980 0.6653868176
3 0.0821560013 0.0061618570 0.0578748029 0.0369722882 -0.3585618987
4 0.1127064047 0.4470883377 -0.1196888291 0.1801052716 -0.0604356980
5 0.1288476883 0.3573941497 -0.1041136412 -0.6636283479 0.0956138658
6 0.0197944995 0.0050571928 0.0013346483 0.2097464750 -0.1510115397
7 0.0047985270 0.0118130112 -0.0010196019 -0.0097741652 0.6210378518
8 0.0000000000 0.6370228387 0.0000000000 0.0378232914 -0.0255175059
9 -0.2505413267 0.4181170168 0.0964601250 -0.0166951440 -0.0587936877
10 -0.0202646534 -0.0528848089 0.0137468830 -0.5662459124 -0.0239097847
Left eigenvectors
1 2 3 4 5
1 -0.8177446906 0.1413847718 -0.0500643092 0.0572196206 -0.2546688075
2 -0.0004382384 0.1160146023 -0.1188258893 0.3071196612 -0.0716298977
3 -0.0338497434 0.0367163840 -0.1448878102 -0.0345565412 -0.3003280128
4 -0.0204242886 0.4537343562 -0.3078788399 -0.1051725258 0.0518400980
5 -0.2027881422 -0.4635893912 0.3142079557 -0.0308829579 0.1771070207
6 0.2536364997 0.2020668345 0.6585204451 0.0000000000 -0.0728147197
7 0.0506796943 0.0881639335 0.1224275715 -0.3636970242 -0.1271332335
8 0.0516311775 0.0289363399 0.0208258957 0.0370020170 -0.5115934250
9 0.3578107105 -0.1377212880 0.0650965901 -0.0813012192 0.6466278084
10 0.3016840286 0.6899308126 -0.1514290317 -0.2038760591 -0.2424390924
6 7 8 9 10
1 0.0104906167 0.0450042563 0.0286228844 -0.0036198463 -0.0120674504
2 -0.0498484900 0.0281608181 -0.0000360998 -0.0906552693 0.0019665240
3 -0.1793617162 0.7089412884 0.0000000000 -0.0116588834 -0.0324447426
4 -0.0484080541 -0.3261371037 -0.1165369417 0.1071687376 -0.0306626803
5 -0.0179027811 -0.1862051400 -0.0794863831 -0.2356828093 -0.0059048681
6 0.0273909101 -0.0217857610 0.0113933210 0.0263920902 -0.0182668049
7 -0.0402895152 0.3915320916 -0.0002810017 0.1066419889 0.9982720019
8 0.0625178547 0.3661799890 0.0459857885 0.0012688515 0.0057647072
9 0.0000000000 -0.0416768100 -0.1148551618 0.0015010662 -0.0000723932
10 0.0441978363 0.1525424734 0.0672727493 -0.9552633904 -0.0301475990
Heff~ (Hermitian) --> PC
1 2 3 4 5
1 -235.7088816071 -0.0082528933 0.0085627992 -0.0010121423 -0.0069113222
2 -0.0082528933 -235.2585304327 -0.2570397554 -0.0221368039 0.1299596427
3 0.0085627992 -0.2570397554 -235.2604650204 -0.0168399745 -0.0352445191
4 -0.0010121423 -0.0221368039 -0.0168399745 -235.5109399932 0.0184256914
5 -0.0069113222 0.1299596427 -0.0352445191 0.0184256914 -235.4141635791
6 0.0139069596 -0.1179031874 0.0814978194 -0.0053923479 -0.0153300466
7 -0.0397563778 0.6317095884 -0.5660596968 0.0004447151 0.0350838850
8 0.0447100550 -0.0667697049 0.0787674128 0.0262481256 -0.0285031040
9 -0.0067508336 -0.0534720539 0.0725676495 -0.0048184174 0.0389505434
10 0.0156821096 0.0435756252 0.0525420012 -0.1171446257 0.2672037540
6 7 8 9 10
1 0.0139069596 -0.0397563778 0.0447100550 -0.0067508336 0.0156821096
2 -0.1179031874 0.6317095884 -0.0667697049 -0.0534720539 0.0435756252
3 0.0814978194 -0.5660596968 0.0787674128 0.0725676495 0.0525420012
4 -0.0053923479 0.0004447151 0.0262481256 -0.0048184174 -0.1171446257
5 -0.0153300466 0.0350838850 -0.0285031040 0.0389505434 0.2672037540
6 -235.5646624817 -0.1973679154 0.0280390926 -0.0003917421 -0.0673448936
7 -0.1973679154 -234.0978286891 -0.1106856344 -0.1260520794 -0.1736460296
8 0.0280390926 -0.1106856344 -235.5189608458 0.0349231708 -0.0197244524
9 -0.0003917421 -0.1260520794 0.0349231708 -235.5184839648 0.0198060928
10 -0.0673448936 -0.1736460296 -0.0197244524 0.0198060928 -235.2181518284
eigenvectors of Heff~ (Hermitian) --> PC
1 2 3 4 5
1 -0.9237031882 -0.2739326375 -0.0717416676 -0.0442084450 0.1813086876
2 0.0965983706 -0.1838161484 -0.8303273611 -0.0959370396 -0.2014210842
3 -0.0462321389 -0.0073376059 0.0159622313 0.0632919737 -0.5625292137
4 0.0874117257 -0.3923417285 0.1634247724 0.3397900541 -0.2264087359
5 -0.1819733424 0.5424385985 0.1670459403 -0.3247365386 -0.1761132781
6 0.1676877296 -0.4187839481 0.1469614888 -0.8527854520 -0.0456086504
7 -0.0221518192 -0.0521626010 0.3886498851 -0.0254687980 -0.0379163566
8 0.1968559012 0.1751136317 -0.1303829846 -0.0295113554 0.6659169475
9 -0.0148356740 -0.2149000761 -0.0500879003 -0.0324291093 0.2286110206
10 0.1642146044 -0.4335888251 0.2416358388 0.1846901985 0.1691585327
6 7 8 9 10
1 0.1719341703 -0.0220488632 -0.0353269413 -0.0056213233 0.0207878138
2 0.0833058732 0.0090782994 -0.1073749571 -0.2472364714 -0.3714632483
3 0.1684314651 -0.6642978859 -0.2977155227 0.0115727089 0.3444991527
4 0.1984384176 0.5248833696 -0.5517010790 0.1604226893 -0.0033806011
5 0.0013777604 0.2737737584 -0.3862599874 -0.5317293205 -0.0372182749
6 0.1180445762 0.0511790207 -0.0118904758 0.1246906310 0.1154860327
7 0.0299753612 -0.3306796711 -0.1254872503 0.0845527086 -0.8429172791
8 0.4425497674 -0.2273225331 -0.4579415858 0.0792297775 0.0758502611
9 -0.8156344775 -0.1635213703 -0.4436277066 -0.0552300349 0.0769394451
10 0.1407372324 -0.1315371385 0.1503754085 -0.7734419581 0.0773765074
eigenvalues of Heff~ matrix (Hermitian) --> PC
1
1 -235.7247586077
2 -235.6973189624
3 -235.5772970894
4 -235.5772970894
5 -235.5431554843
6 -235.5431554843
7 -235.4616727785
8 -235.4616727785
9 -234.9636240209
10 -233.5211161467
Summary of the QD-NEVPT2 energies
------------------------------------------------------------------------
state diagonalization strongly-contracted partially-contracted
@ 1 -230.7869421 -235.6823390 -235.7247586
@ 2 -230.6087850 -235.5831449 -235.6973190
@ 3 -230.4936029 -235.5291084 -235.5772971
@ 4 -230.4913499 -235.5216857 -235.5772971
@ 5 -230.4913500 -235.4668199 -235.5431555
@ 6 -230.4427700 -235.4668199 -235.5431555
@ 7 -230.4427709 -235.4632880 -235.4616728
@ 8 -230.3669744 -235.4490125 -235.4616728
@ 9 -230.3504735 -235.4391349 -234.9636240
@ 10 -230.3308687 -235.4148432 -233.5211161
------------------------------------------------------------------------Here is the input with Cholesky decomposition:
&GATEWAY
COORD
12
C 0.000000 1.398591 0.000000
C 1.211215 0.699295 0.000000
C 1.211215 -0.699295 0.000000
C 0.000000 -1.398591 0.000000
C -1.211215 -0.699295 0.000000
C -1.211215 0.699295 0.000000
H 0.000000 2.491722 0.000000
H 2.157895 1.245861 0.000000
H 2.157895 -1.245861 0.000000
H 0.000000 -2.491722 0.000000
H -2.157895 -1.245861 0.000000
H -2.157895 1.245861 0.000000
BASIS=cc-pVDZ
GROUP=C1
&SEWARD
CHOLESKY
&SCF
&RASSCF
spin=1
inactive=18
ras2=6
nactel=6
ciroot=10 10 1
Outo=canonical
alter= 2; 1 17 19; 1 24 30
&DMRGSCF
ActiveSpaceOptimizer=QCMaquis
DMRGSettings
max_bond_dimension=128
nsweeps=20
conv_thresh=1e-10
ietl_jcd_tol=1e-8
ENDDMRGSettings
OOptimizationSettings
CIONLY
Spin=1
Inactive=18
Ras2=6
NActEl=6
ciroot=10 10 1
NEVPT2Prep
ENDOOptimizationSettings
&MOTRA
Frozen=0
CTOnly
Kpq
HDF5
&NEVPT2
STATES=10The result is:
QD-NEVPT2: FINAL RESULTS
Second order contribution of each class to the energies
(to the diagonal elements of Heff)
state number: 1
-----------------
class norm(sc) energy(sc) norm(pc) energy(pc)
(0) 2251.812752091080711 -0.0916619300218432251.812752091080711 -0.091661930021843
(+1) 0.207204049476445 -0.003258534728873 0.230047555995443 -0.003950936736921
(-1) 9.853262800213461 -0.009968807621687 21.674949883119659 0.004678580919416
(+2) 0.021110036363249 0.000839742513124 88.339299356197131 -0.001610558819066
(-2) 0.019220640103485 -0.001125318797473 0.314833722909554 -0.000399085211834
(+1)' 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
(-1)' 7.476715898866797 -10.843789180622371 204.357091706061908 -11.987344638532646
(0)' ******************** 187.2578463679928694213.623143060918665 0.626470190090206
-------------------------------------------------------------------------------------
Total******************** 176.3088823387137726780.352117376282877 -11.453818378312686
state number: 2
-----------------
class norm(sc) energy(sc) norm(pc) energy(pc)
(0) 46.311081041780987 -0.018749737832372 46.311081041780987 -0.018749737832372
(+1) 5.920936488913326 -0.006571407322857 0.735960780928085 -0.003371257091881
(-1) 3.799260926430748 -0.014760688454213******************** 0.131490278416328
(+2) 0.001907859012920 0.000315013363781 0.058053104040388 -0.000017804793018
(-2) 0.056626861325725 -0.000576279669082 24.319561353529970 0.000029782248207
(+1)' 0.000000000000000 -0.000000000000000 0.000000000000000 -0.000000000000000
(-1)' 14.291208791119304 -11.968565986981906 174.931766811767659 -9.200042812032995
(0)' ******************** 247.642196209236346******************** -76.071624949955677
-------------------------------------------------------------------------------------
Total******************** 235.633287122339652******************** -85.162286501041407
state number: 3
-----------------
class norm(sc) energy(sc) norm(pc) energy(pc)
(0) 69.027208029675322 -0.003689384287484 69.027208029675322 -0.003689384287484
(+1) 0.356755696954269 -0.006941865630170 0.862705662193043 -0.001697734179974
(-1) 2.150232770558474 -0.014984457199045 141.949612289089174 0.011814786070598
(+2) 0.003289109575394 0.000418594775139 0.065212024416025 0.000087511211418
(-2) 0.077294635321199 -0.000721518407263 3.104741032906210 -0.001664451358591
(+1)' 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000
(-1)' 16.024290761125947 -11.865627480709314 827.253784460992847 -14.954261919805932
(0)' ******************** 253.494786657139457********************-261.707507757303915
-------------------------------------------------------------------------------------
Total******************** 241.603240545681302********************-276.656918949653914
state number: 4
-----------------
class norm(sc) energy(sc) norm(pc) energy(pc)
(0) 111.050390149931886 -0.027965441701475 111.050390149931886 -0.027965441701475
(+1) 24.881143852183708 -0.083179576787904 1.690438368197023 0.000704974499337
(-1) 9.378815389004082 -0.007855749569222 49.826488834752801 -0.019484153886786
(+2) 0.001443878513588 0.000241098887471 0.041630431481178 -0.000106470492388
(-2) 0.007711348103138 -0.000511937386618 1.000812011361759 -0.001595425728423
(+1)' 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000
(-1)' 23.303650264194033 -12.8793391232657891066.541165273934894 -9.721664251678998
(0)' ******************** 250.789470144374434******************** 253.288837715904407
-------------------------------------------------------------------------------------
Total******************** 237.790859414550937******************** 243.518726946915677
state number: 5
-----------------
class norm(sc) energy(sc) norm(pc) energy(pc)
(0) 18.625728743304506 -0.021048677348592 18.625728743304506 -0.021048677348592
(+1) 22.795569917547123 -0.035978721231208 0.545022408497913 -0.002740336265954
(-1) 16.606316356579608 -0.020883027093746 131.043046111759793 -0.031925397517386
(+2) 0.013759876828467 0.000366028692608 0.384296542636827 0.000479372589675
(-2) 0.054484812449371 -0.000783455505724 1.942432830878017 -0.001255525081078
(+1)' 0.000000000000000 -0.000000000000000 0.000000000000000 0.000000000000000
(-1)' 12.695817249669515 -12.247746261627348 368.771825046843048 -7.011514920317622
(0)' ******************** 276.206858263714935******************** -52.592918581578083
-------------------------------------------------------------------------------------
Total******************** 263.880784149600913******************** -59.660924065519040
state number: 6
-----------------
class norm(sc) energy(sc) norm(pc) energy(pc)
(0) 149.254117760003595 0.003326092711395 149.254117760003595 0.003326092711395
(+1) 0.200965937007608 -0.007087840312563 0.995576671553758 -0.002171625523501
(-1) 14.715995882646721 -0.017587107665973 6.931262114382376 -0.012038794136121
(+2) 0.008955199258788 0.000044637057819 0.022367570674962 -0.000041344951270
(-2) 0.148030536443468 -0.000074527448628 7.113469126546764 -0.000537621662974
(+1)' 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
(-1)' 123.028260936260139 -9.013088056338072 423.792664360868457 -13.059064340880058
(0)' ******************** 212.618861594562873******************** -11.235466823583385
-------------------------------------------------------------------------------------
Total******************** 203.584394792566826******************** -24.305994458025914
state number: 7
-----------------
class norm(sc) energy(sc) norm(pc) energy(pc)
(0) 789.421720626337105 0.042412448313021 789.421720626337105 0.042412448313021
(+1) 0.570204136940480 -0.008435344879522 0.962843150885274 0.006299916436600
(-1) 24.227673530111453 -0.019058456090392 51.300086895568917 -0.012844168926268
(+2) 0.062783164604960 0.001239932778796 0.050296004811311 0.000997561240579
(-2) 0.056046879052528 -0.000499796902487 0.408687904157694 -0.001264451295517
(+1)' 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000
(-1)' 10.247417540369259 -11.861760707145418 445.470055708286338 -10.216452350466765
(0)' ******************** 324.9777960660526909896.361303818001034 15.725804425705418
-------------------------------------------------------------------------------------
Total******************** 313.131694142126776******************** 5.544953381007067
state number: 8
-----------------
class norm(sc) energy(sc) norm(pc) energy(pc)
(0) 132.262099379909699 0.013930730598289 132.262099379909699 0.013930730598289
(+1) 0.824745371911766 0.007458473651639 148.314905865496627 -0.057617172092185
(-1) 1.235521629131740 -0.017442663101283 11.912598962941882 0.003718033676691
(+2) 0.012980347742363 0.000518824980363 2.955453314964894 -0.001960002915081
(-2) 0.006414336717637 -0.000823809430024 1.024080794557542 -0.000923315528738
(+1)' 0.000000000000000 0.000000000000000 0.000000000000000 0.000000000000000
(-1)' 854.375388400079487 -4.763947070348170******************** -2.983740572359592
(0)' ******************** 342.882522545572044******************** -53.724581716167130
-------------------------------------------------------------------------------------
Total******************** 338.122217031922787******************** -56.751174014787750
state number: 9
-----------------
class norm(sc) energy(sc) norm(pc) energy(pc)
(0) ******************** -0.400424965971255******************** -0.400424965971255
(+1) 0.591819410770449 0.004498700862268 0.354497497808787 0.001296424265415
(-1) 4.148823159409526 -0.018349990579903 769.315528893988471 -0.115703972886072
(+2) 0.001314105463175 0.000099075129876 258.832698089733412 0.011715647007513
(-2) 0.748107812434412 -0.001185523062505 0.195191171221110 -0.000934259938496
(+1)' 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000
(-1)'******************** 89.129814529868170 291.771701473940084 -11.101357214103340
(0)' ******************** 362.061850418470783******************** -51.590625001094715
-------------------------------------------------------------------------------------
Total******************** 450.776302244717442******************** -63.196033342720945
state number: 10
-----------------
class norm(sc) energy(sc) norm(pc) energy(pc)
(0) ******************** -1.527050469524633******************** -1.527050469524633
(+1) 29.944657888469926 0.000740830642454 0.910106147398792 -0.003526049142226
(-1) 2.282993783285122 -0.022039327583551 10.712538962066324 -0.008549400520970
(+2) 0.001296767412988 0.000301383181308 1.459674183077228 -0.001106135995565
(-2) 0.018405670608570 -0.000823050690883 65.638608031522097 -0.005427087584037
(+1)' 0.000000000000000 0.000000000000000 0.000000000000000 -0.000000000000000
(-1)' 65.007797426672269 -10.1089251102417012356.385867724223772 -5.703081558536381
(0)' ******************** 392.968455387923996******************** -33.421490458543829
-------------------------------------------------------------------------------------
Total******************** 381.310659643707027******************** -40.670231159847646
*******************************************
* Second order Effective Hamiltonian (SC) *
*******************************************
1 2 3 4 5
1 -54.4778828333 0.3872686774 2.5648987465 -0.0843654983 -0.6394183935
2 0.4413774821 5.0247008221 -0.0131321157 0.0261562456 -0.2932913059
3 2.0978381059 -0.0115176050 11.1098220092 -0.4502559804 -1.1062810491
4 -0.1691288959 0.0415377760 -0.4304673653 7.2997092700 0.1975789207
5 -0.5217857520 -0.2660262413 -1.0722865237 0.3471546685 33.3896324107
6 2.4841195531 -0.7902048807 0.2183112849 -0.3025507918 -0.0699288325
7 -2.0039545451 -0.7949034769 0.3747515982 -1.2375242183 -0.1701546199
8 0.0741723019 0.0510821087 -2.6966553912 0.2938626099 -0.1144819655
9 0.0148722302 0.3476417822 0.8124092535 -0.0221911694 0.4288774678
10 -0.0047730277 1.9047305372 0.2515994362 0.6758888409 -0.1891439693
6 7 8 9 10
1 2.4788239248 -3.4484079757 -1.5876754217 -5.2053929332 0.0079165672
2 1.0453093705 -1.0448495538 0.2491106648 15.8752845891 3.0326636210
3 -0.6606422600 0.1715385948 -4.8453398138 7.4480835311 0.7388695566
4 -0.3569990538 -1.4786465055 -2.2526339404 13.5568409760 0.9069956873
5 -0.0880297393 -0.1920136852 0.0844331797 0.4256342880 0.3229513530
6 -26.8581840636 0.1111173786 -2.2244954720 0.3992857359 0.0124221288
7 0.0114740731 82.6891114321 1.4572020864 -3.2497243384 -0.1931273341
8 -1.5154209785 2.0803172943 107.7554490814 0.6000848792 -0.0000152313
9 -0.7761878487 1.0490608774 0.0957848398 220.4260471746 0.0045191754
10 0.0693214993 -0.2168680113 -0.0016929615 0.4759887888 150.9799991523
**************************************************
* Zero + second order Effective Hamiltonian (SC) *
**************************************************
1 2 3 4 5
1 -54.4778828333 0.3872686774 2.5648987465 -0.0843654983 -0.6394183935
2 0.4413774821 5.0247008221 -0.0131321157 0.0261562456 -0.2932913059
3 2.0978381059 -0.0115176050 11.1098220092 -0.4502559804 -1.1062810491
4 -0.1691288959 0.0415377760 -0.4304673653 7.2997092700 0.1975789207
5 -0.5217857520 -0.2660262413 -1.0722865237 0.3471546685 33.3896324107
6 2.4841195531 -0.7902048807 0.2183112849 -0.3025507918 -0.0699288325
7 -2.0039545451 -0.7949034769 0.3747515982 -1.2375242183 -0.1701546199
8 0.0741723019 0.0510821087 -2.6966553912 0.2938626099 -0.1144819655
9 0.0148722302 0.3476417822 0.8124092535 -0.0221911694 0.4288774678
10 -0.0047730277 1.9047305372 0.2515994362 0.6758888409 -0.1891439693
6 7 8 9 10
1 2.4788239248 -3.4484079757 -1.5876754217 -5.2053929332 0.0079165672
2 1.0453093705 -1.0448495538 0.2491106648 15.8752845891 3.0326636210
3 -0.6606422600 0.1715385948 -4.8453398138 7.4480835311 0.7388695566
4 -0.3569990538 -1.4786465055 -2.2526339404 13.5568409760 0.9069956873
5 -0.0880297393 -0.1920136852 0.0844331797 0.4256342880 0.3229513530
6 -26.8581840636 0.1111173786 -2.2244954720 0.3992857359 0.0124221288
7 0.0114740731 82.6891114321 1.4572020864 -3.2497243384 -0.1931273341
8 -1.5154209785 2.0803172943 107.7554490814 0.6000848792 -0.0000152313
9 -0.7761878487 1.0490608774 0.0957848398 220.4260471746 0.0045191754
10 0.0693214993 -0.2168680113 -0.0016929615 0.4759887888 150.9799991523
Eigenvalues of Heff (non-Hermitian):
n. Real Imag
1 -54.83402740 0.00000000
2 -26.63502751 0.00000000
3 4.91995549 0.00000000
4 7.22001610 0.00000000
5 11.02534679 0.00000000
6 33.45367671 0.00000000
7 82.67970707 0.00000000
8 108.02975771 0.00000000
9 151.02523541 0.00000000
10 220.45376407 0.00000000
Right eigenvectors
1 2 3 4 5
1 -0.9954042170 -0.0878884255 0.0050602679 0.0021354361 -0.0385937189
2 0.0054512899 0.0356719391 0.9995019183 -0.0078168218 0.0093345124
3 0.0326043055 -0.0135616976 0.0018448315 0.1105936632 -0.9872395497
4 -0.0022920393 -0.0106810566 -0.0007112141 0.9936311431 0.1425610808
5 -0.0054115851 -0.0022123039 0.0096811190 -0.0085310908 -0.0502847786
6 0.0884620066 -0.9952682333 -0.0243820311 -0.0076888787 -0.0077363859
7 -0.0146120645 -0.0012654991 0.0102633769 0.0156787957 0.0072843550
8 0.0020039822 -0.0114051074 -0.0009955157 -0.0003832154 -0.0282923003
9 0.0002633568 -0.0031144523 -0.0017760441 -0.0003930980 0.0038832744
10 -0.0001566226 0.0000677315 -0.0129888385 -0.0047440482 0.0008915618
6 7 8 9 10
1 -0.0088489123 0.0236644594 0.0119768279 0.0001931913 -0.0181298903
2 -0.0115510405 0.0151456446 -0.0014388755 0.0207624839 0.0734886117
3 -0.0508747822 -0.0066154779 0.0498572146 0.0052394832 0.0349508116
4 0.0072797890 0.0184273964 0.0229999063 0.0063233719 0.0633512837
5 0.9985615910 0.0040050567 -0.0016813175 0.0026719052 0.0021680308
6 -0.0015828853 -0.0022739037 0.0166484833 -0.0000222577 0.0010929385
7 0.0033582217 -0.9960545253 -0.0587172438 -0.0031646279 -0.0240572067
8 -0.0004294519 0.0813070428 -0.9965489103 -0.0004202671 0.0041828541
9 -0.0020716408 0.0075053498 0.0011657688 -0.0001968006 0.9941532621
10 0.0018764681 -0.0037782833 -0.0009718130 0.9997420042 0.0096404193
Left eigenvectors
1 2 3 4 5
1 -0.9948014260 -0.0882444216 0.0085406659 0.0009911684 -0.0311483014
2 0.0073779363 -0.0238343687 0.9961660294 -0.0002523143 0.0029664109
3 0.0383925249 0.0103394631 0.0090225825 0.1416368416 -0.9904614029
4 -0.0010756426 -0.0088450326 0.0068241741 0.9869168289 0.1099622822
5 -0.0065893689 -0.0020437058 0.0119001205 -0.0001723254 -0.0514661184
6 0.0877926973 -0.9955665815 0.0349503963 -0.0127576715 0.0157384511
7 -0.0247630925 -0.0018241065 0.0148179125 0.0192072266 0.0040066301
8 -0.0071575837 -0.0172328856 -0.0011020420 0.0284593057 -0.0472521646
9 -0.0206174107 0.0014753446 -0.0737333726 -0.0674063075 0.0273728102
10 -0.0002212810 0.0004843676 -0.0207794165 -0.0069198290 0.0045758524
6 7 8 9 10
1 -0.0072904073 0.0144863338 0.0010725070 0.0000636157 -0.0000017483
2 -0.0096451868 0.0101267033 0.0000366612 0.0130388375 0.0015956989
3 -0.0485210661 -0.0073765412 0.0274611000 0.0017340039 0.0038687300
4 0.0138287710 0.0166311267 -0.0020629563 0.0047256220 -0.0001464549
5 0.9986331876 0.0030814880 0.0012917351 -0.0016837592 0.0022606046
6 -0.0013649044 -0.0003277493 0.0110670127 0.0005052372 -0.0031473783
7 0.0039443012 -0.9976003178 -0.0815221060 -0.0036561500 0.0076157848
8 -0.0041205815 0.0589161298 -0.9962268195 -0.0005835441 0.0008523198
9 -0.0006366816 -0.0256465062 0.0013946128 -0.0111031691 0.9999543469
10 -0.0022898019 -0.0034260149 -0.0008116140 0.9998322698 0.0001627084
Heff~ (Hermitian) --> SC
1 2 3 4 5
1 -54.4455178521 0.3326361851 2.3026096180 -0.1912148610 -0.5815651431
2 0.3326361851 5.2791974712 0.1232113914 0.2809526161 -0.2779124704
3 2.3026096180 0.1232113914 11.1703764587 -0.3181540100 -1.0903512360
4 -0.1912148610 0.2809526161 -0.3181540100 7.5338005740 0.2715204850
5 -0.5815651431 -0.2779124704 -1.0903512360 0.2715204850 33.3899743354
6 2.4801001229 0.1475952659 -0.2075357194 -0.3085996224 -0.0792189973
7 -2.6896221544 -1.0199678106 0.2380389170 -1.4368539410 -0.1827858911
8 -0.7566301513 0.1528308958 -3.7711279694 -0.9718516864 -0.0191039553
9 -2.5789466960 8.0923418569 4.1839192025 6.7538157140 0.4474039963
10 -0.0051614456 2.4903885523 0.5068697686 0.8130678883 0.0676772380
6 7 8 9 10
1 2.4801001229 -2.6896221544 -0.7566301513 -2.5789466960 -0.0051614456
2 0.1475952659 -1.0199678106 0.1528308958 8.0923418569 2.4903885523
3 -0.2075357194 0.2380389170 -3.7711279694 4.1839192025 0.5068697686
4 -0.3085996224 -1.4368539410 -0.9718516864 6.7538157140 0.8130678883
5 -0.0792189973 -0.1827858911 -0.0191039553 0.4474039963 0.0676772380
6 -26.8230062651 0.0555136830 -1.8637647107 -0.1118197678 0.0479319593
7 0.0555136830 82.7220883204 1.7572594968 -1.0766678628 -0.2100907323
8 -1.8637647107 1.7572594968 107.7188205213 0.4110115969 0.0033017166
9 -0.1118197678 -1.0766678628 0.4110115969 219.8150701132 0.2030318908
10 0.0479319593 -0.2100907323 0.0033017166 0.2030318908 150.9776007784
eigenvectors of Heff~ (Hermitian) --> SC
1 2 3 4 5
1 0.9951919498 -0.0881078874 -0.0069808100 0.0017017797 -0.0349182132
2 -0.0062345689 0.0059178904 -0.9989489455 -0.0046243866 0.0062115886
3 -0.0354372348 -0.0015559221 -0.0053007395 0.1259504308 -0.9891528208
4 0.0018365317 -0.0097656564 -0.0024846428 0.9911162260 0.1265748391
5 0.0060078293 -0.0021248668 -0.0108018005 -0.0043531560 -0.0508776133
6 -0.0881343062 -0.9959358006 -0.0053035413 -0.0102718267 0.0040569330
7 0.0195827510 -0.0015150497 -0.0128484102 0.0176376462 0.0056273367
8 0.0025800918 -0.0144095752 0.0011861939 0.0139686768 -0.0376877845
9 0.0100502800 -0.0012530752 0.0376521307 -0.0336965891 0.0152668518
10 0.0002090015 0.0002330962 0.0170006805 -0.0058909734 0.0027456796
6 7 8 9 10
1 -0.0080679600 0.0191887173 -0.0065307852 0.0001553371 -0.0091159064
2 -0.0105981270 0.0123326929 0.0006041282 0.0168025253 0.0376834013
3 -0.0497104115 -0.0070618608 -0.0387653130 0.0034606925 0.0197774866
4 0.0105748317 0.0173494515 -0.0105280666 0.0054583578 0.0317656730
5 0.9986075923 0.0035409873 0.0001586285 0.0004986201 0.0023010176
6 -0.0014764352 -0.0012785385 -0.0137795968 0.0002795634 -0.0005986898
7 0.0036484093 -0.9970452392 0.0701118728 -0.0033587220 -0.0081798318
8 -0.0023056089 0.0701441783 0.9966121389 -0.0004938720 0.0026993278
9 -0.0012905517 -0.0090512433 -0.0011125241 -0.0057205356 0.9984956931
10 -0.0002001775 -0.0036484760 0.0009077458 0.9998156354 0.0048121042
eigenvalues of Heff~ matrix (Hermitian) --> SC
1
1 -54.8340273976
2 -26.6350275125
3 4.9199554935
4 7.2200161031
5 11.0253467939
6 33.4536767078
7 82.6797070699
8 108.0297577139
9 151.0252354112
10 220.4537640721
*******************************************
* Second order effective Hamiltonian (PC) *
*******************************************
1 2 3 4 5
1 -242.2405835504 36.3044259667 286.4303235490 467.7555320216 -42.2005244958
2 2.4296292533 -315.7708728013 -225.4212171923 182.2557404082 -54.3235027429
3 -7.1913385933 79.4248995686 -507.1503374862 -48.2791844229 20.9627355156
4 -5.0829325619 35.1370155602 -388.1243940999 13.0275768024 -8.6825222597
5 0.1416033735 -5.8917365298 -66.9826910776 -270.5320047484 -290.1520758045
6 0.9763685506 63.3183946682 -105.9100235523 -148.3445897088 -33.7226124391
7 -1.4202790671 -74.1660092400 -414.9744315967 -460.4190257171 22.7978205535
8 -6.0212603567 16.3971086905 -151.8629282444 -506.3746702079 -4.4567908570
9 0.3130955291 59.2504006228 259.7814198788 -91.3797373591 20.3636393617
10 -2.7781500078 48.9581693890 465.0656794207 -1.6948123041 84.4664364828
6 7 8 9 10
1 35.8782710104 17.5016316771 -6.3553137529 6.1498653735 -1.0140920649
2 20.8606762929 -5.0437353473 -19.2683139778 23.6783754598 12.7719128877
3 -16.5322923899 4.9324601848 -27.5300916186 23.4291062295 -14.5180793062
4 -10.1469678868 19.5419203080 17.1237843621 23.8318099977 9.0731319254
5 30.6150402333 14.8186517753 25.9731874349 18.9338811969 -3.3741936614
6 -254.7485733141 -14.9811036983 55.1663284116 2.4014781444 -4.2028559989
7 -11.8403380434 -224.8976293290 -25.6981839566 -12.3789921890 5.8144362818
8 -3.0611554104 -3.4923097308 -287.1179419653 -1.8630766008 -0.5212685711
9 1.5114355445 5.2042510480 -11.8355424083 -293.5462884129 4.9231592359
10 -1.9925304409 -1.1912468641 15.3044291440 -23.3066644622 -271.0008916512
**************************************************
* Zero + second order effective Hamiltonian (PC) *
**************************************************
1 2 3 4 5
1 -242.2405835504 36.3044259667 286.4303235490 467.7555320216 -42.2005244958
2 2.4296292533 -315.7708728013 -225.4212171923 182.2557404082 -54.3235027429
3 -7.1913385933 79.4248995686 -507.1503374862 -48.2791844229 20.9627355156
4 -5.0829325619 35.1370155602 -388.1243940999 13.0275768024 -8.6825222597
5 0.1416033735 -5.8917365298 -66.9826910776 -270.5320047484 -290.1520758045
6 0.9763685506 63.3183946682 -105.9100235523 -148.3445897088 -33.7226124391
7 -1.4202790671 -74.1660092400 -414.9744315967 -460.4190257171 22.7978205535
8 -6.0212603567 16.3971086905 -151.8629282444 -506.3746702079 -4.4567908570
9 0.3130955291 59.2504006228 259.7814198788 -91.3797373591 20.3636393617
10 -2.7781500078 48.9581693890 465.0656794207 -1.6948123041 84.4664364828
6 7 8 9 10
1 35.8782710104 17.5016316771 -6.3553137529 6.1498653735 -1.0140920649
2 20.8606762929 -5.0437353473 -19.2683139778 23.6783754598 12.7719128877
3 -16.5322923899 4.9324601848 -27.5300916186 23.4291062295 -14.5180793062
4 -10.1469678868 19.5419203080 17.1237843621 23.8318099977 9.0731319254
5 30.6150402333 14.8186517753 25.9731874349 18.9338811969 -3.3741936614
6 -254.7485733141 -14.9811036983 55.1663284116 2.4014781444 -4.2028559989
7 -11.8403380434 -224.8976293290 -25.6981839566 -12.3789921890 5.8144362818
8 -3.0611554104 -3.4923097308 -287.1179419653 -1.8630766008 -0.5212685711
9 1.5114355445 5.2042510480 -11.8355424083 -293.5462884129 4.9231592359
10 -1.9925304409 -1.1912468641 15.3044291440 -23.3066644622 -271.0008916512
Eigenvalues of Heff (non-Hermitian):
n. Real Imag
1 -469.94758159 91.40547444
2 -469.94758159 -91.40547444
3 -284.86894381 36.00728986
4 -284.86894381 -36.00728986
5 -261.72431943 25.01561975
6 -261.72431943 -25.01561975
7 -250.75610157 0.00000000
8 -228.02507346 0.00000000
9 -80.86737642 61.34225290
10 -80.86737642 -61.34225290
Right eigenvectors
1 2 3 4 5
1 0.4342039325 -0.0132377283 0.2484876256 0.1301383657 0.2977004740
2 -0.2255537707 -0.0919067874 -0.0965980317 -0.0169975859 -0.0006340881
3 -0.1472966304 0.0763161423 -0.0475652383 0.0159419214 0.0378608624
4 -0.0946895159 0.0474976190 0.0242429250 -0.0083505838 -0.0198152603
5 -0.1202617895 0.0167733759 0.4606790265 -0.0501622108 -0.2006529648
6 -0.0570829835 0.0713566784 0.4761273945 0.0000000000 -0.6019100407
7 -0.5242578221 0.0000000000 -0.3745755558 0.0392672658 0.1025299338
8 -0.3704036088 0.0198403976 -0.0064373748 0.2777754573 0.0047492586
9 0.2093215707 0.0486415637 -0.1262991077 0.3244628811 0.3697380215
10 0.4772168138 0.0614583818 -0.1602554160 -0.3180034860 0.3240257768
6 7 8 9 10
1 0.0825575141 0.8693364188 -0.4054842180 -0.5327650953 -0.0467743123
2 0.0303815214 0.0547631556 0.0840429695 -0.2097457499 -0.0255008677
3 0.0179291537 0.0017371767 -0.0197779668 -0.0198609117 0.0040561894
4 -0.0004665731 -0.0109687352 -0.0054878478 -0.1448911797 -0.0861282885
5 0.0920583536 0.1478482227 0.2311555465 0.3133668305 0.0411483543
6 0.0000000000 0.0421795685 0.5525525793 0.0808212183 0.0548982179
7 0.1379360180 -0.0614556596 -0.5507636914 0.6107986344 0.0000000000
8 -0.1551727221 -0.0070117609 0.1441796260 0.3783626160 0.0932932271
9 0.1194074807 0.2286932361 0.0465162981 0.0135673675 0.0300921692
10 0.4252746378 0.4017052212 0.3782309214 0.0709316148 0.0034473193
Left eigenvectors
1 2 3 4 5
1 0.0294947587 -0.0158684307 -0.0385402964 -0.0447947662 0.1089510310
2 -0.3534610340 0.2837464228 -0.0261550737 0.0749451105 -0.2555235553
3 0.8367450726 0.0000000000 0.2469910563 -0.2754913214 -0.2562661646
4 0.1660231295 -0.0512543991 -0.0496418674 0.1139455989 0.2639593097
5 -0.1158431885 0.1436249612 0.5482965082 0.0000000000 -0.2017310810
6 0.0833886802 -0.0829341427 -0.2588047958 0.1766558728 -0.1327530820
7 -0.0224448978 0.0058935888 -0.1616865642 0.0875971189 -0.1502896126
8 0.0590147277 0.0129203060 -0.1862519879 -0.1499452739 0.5313278770
9 -0.0747688354 -0.0112040591 0.0598088413 0.5243966417 -0.3988423156
10 0.0593139725 -0.0423881188 -0.1521153590 -0.2152806671 0.1088998605
6 7 8 9 10
1 -0.0626909483 0.3447464428 -0.1587876050 -0.0025563819 -0.0006510243
2 0.0410874094 -0.0096744130 0.2457254093 -0.0891916136 -0.0590230830
3 0.2213066773 -0.3557596308 -0.4626355687 -0.6376106771 -0.0902131635
4 -0.0015138548 0.2420524976 0.5353880214 0.7358586700 0.0000000000
5 0.2843432844 -0.3416633721 -0.0604127898 -0.0388511052 0.0052640987
6 -0.3050895477 0.2056665422 0.0277489639 -0.0067133794 -0.0032169515
7 -0.1401670037 0.1267404344 -0.2588184520 0.0631873896 0.0242826809
8 0.0000000000 0.5481842947 0.4970492583 0.1291333510 0.0560077536
9 0.0716440840 -0.3719110860 0.0118154583 -0.0073574569 -0.0229730258
10 -0.0057785717 0.2863256336 0.3084302926 0.0716554322 0.0260169990
Heff~ (Hermitian) --> PC
1 2 3 4 5
1 -238.8009599482 45.4075743204 26.8481912981 17.4448939033 -16.3088541032
2 45.4075743204 -347.8865774903 58.4950934345 21.6783254017 -65.4810015823
3 26.8481912981 58.4950934345 -340.7943457368 -141.2851954649 -10.5028519095
4 17.4448939033 21.6783254017 -141.2851954649 -161.6769245901 -14.3191321546
5 -16.3088541032 -65.4810015823 -10.5028519095 -14.3191321546 -270.5408022159
6 -7.4083258769 24.1454368998 -25.3550280523 -23.4586829159 9.0306664484
7 -6.4351188908 -90.8911841258 -62.6913600034 -27.0459082505 21.1174747090
8 -11.2197065145 -64.8808307374 -47.4677509783 -44.9224686381 13.7004648785
9 -12.9067558755 28.2753154804 9.4771042537 4.2060952272 16.8284517500
10 -23.3544979708 34.4336172115 -8.5937436304 8.2963200142 36.9707935530
6 7 8 9 10
1 -7.4083258769 -6.4351188908 -11.2197065145 -12.9067558755 -23.3544979708
2 24.1454368998 -90.8911841258 -64.8808307374 28.2753154804 34.4336172115
3 -25.3550280523 -62.6913600034 -47.4677509783 9.4771042537 -8.5937436304
4 -23.4586829159 -27.0459082505 -44.9224686381 4.2060952272 8.2963200142
5 9.0306664484 21.1174747090 13.7004648785 16.8284517500 36.9707935530
6 -265.0266149772 -2.0130353961 6.5059215116 -3.8154781839 5.2013060400
7 -2.0130353961 -231.8392955494 1.9418121855 14.5042046390 35.1553739447
8 6.5059215116 1.9418121855 -257.7121137481 13.6191811376 45.0084737255
9 -3.8154781839 14.5042046390 13.6191811376 -284.4895360973 -2.6979669462
10 5.2013060400 35.1553739447 45.0084737255 -2.6979669462 -274.8304471593
eigenvectors of Heff~ (Hermitian) --> PC
1 2 3 4 5
1 -0.1239857753 0.1197904376 -0.0193634079 -0.2386489746 -0.0896313979
2 0.7723737845 -0.0434271963 -0.0534309640 0.1880137759 0.2386165059
3 -0.2547442795 -0.7572458073 0.0991907368 0.0063260836 0.0827297827
4 -0.1009795944 -0.4363645333 0.0155865271 -0.0642310697 -0.0063721904
5 0.2596495339 -0.0553357517 0.4055349597 -0.7239038643 0.2009303353
6 -0.1500700253 -0.1266750930 -0.1410447721 -0.1862088244 0.4270836050
7 0.2416694830 -0.2838166335 -0.1428706271 0.3099830521 0.3883158275
8 0.2113646711 -0.2959166918 -0.2805681092 0.0061921009 -0.6447337667
9 -0.1764838320 0.1119585832 -0.7655081201 -0.2158282515 0.2915898338
10 -0.2980103002 0.1420112396 0.3423493175 0.4495682790 0.2321092537
6 7 8 9 10
1 -0.0325496924 -0.7999419935 0.4064994187 0.2752228033 0.1515244939
2 -0.1060859135 -0.1581828115 -0.2580293410 0.3723917023 0.2547158955
3 -0.2117270675 0.0306240276 0.0186050936 -0.0101919150 0.5465756068
4 -0.0719832904 0.0063121338 -0.0787837108 0.5814262189 -0.6674542549
5 -0.2649722347 -0.0407589067 -0.1014630017 -0.3078843361 -0.1539239663
6 0.7306173571 -0.2198694507 -0.3712161432 -0.0626106657 0.0244710100
7 0.0255239118 -0.1498096010 0.5338447242 -0.4244568186 -0.3248155199
8 0.0224233346 -0.3235606636 -0.3325065280 -0.3743968391 -0.1318785735
9 -0.4625993884 0.0239871382 -0.1520083569 -0.0315542802 -0.0058133660
10 -0.3442555351 -0.3954486881 -0.4414437362 -0.1654430083 -0.1438671988
eigenvalues of Heff~ matrix (Hermitian) --> PC
1
1 -469.9475815904
2 -469.9475815904
3 -284.8689438071
4 -284.8689438071
5 -261.7243194274
6 -261.7243194274
7 -250.7561015689
8 -228.0250734551
9 -80.8673764194
10 -80.8673764194
Summary of the QD-NEVPT2 energies
------------------------------------------------------------------------
state diagonalization strongly-contracted partially-contracted
@ 1 -230.7867652 -54.8340274 -469.9475816
@ 2 -230.6085863 -26.6350275 -469.9475816
@ 3 -230.4934185 4.9199555 -284.8689438
@ 4 -230.4911501 7.2200161 -284.8689438
@ 5 -230.4911517 11.0253468 -261.7243194
@ 6 -230.4425789 33.4536767 -261.7243194
@ 7 -230.4425827 82.6797071 -250.7561016
@ 8 -230.3667680 108.0297577 -228.0250735
@ 9 -230.3502551 151.0252354 -80.8673764
@ 10 -230.3306605 220.4537641 -80.8673764
------------------------------------------------------------------------Offline
Last refresh: Today 07:56:40