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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
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