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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2021-03-01 08:26:24
- laumot
- Member
- Registered: 2019-07-26
- Posts: 17
How to de-contract ANO-RCC s-functions properly?
Dear [Open]Molcas users,
I hope you can help me with a question about ANO-RCC inline basis set input. I am trying to calculate Mössbauer isomer shifts and for my calculations, I would like to add a tight/steep s-function and de-contract the s-functions of the ANO-RCC basis sets as suggested by the Mastalerz, Widmark, Roos, Lindh, Reiher "Basis set representation of the electron density at an atomic nucleus" (J. Chem. Phys 2010). However, I cannot figure out the best/correct way to de-contract exclusively the s-functions. Maybe there is a keyword I missed for this?.
I tried to set the contr. s- function number equal to the np. of primitive s-function, then replace the s-contraction matrix with a pseudo-"identity matrix" based on my very basic understanding of Gaussian function contractions. The calculation seems to work ok for the Oxygen atom test (water) but it gives a warning for Iodide. I am not sure if my approach is working properly and if I can use the RASSI module and the RICD keyword. See my output below for Iodide.
Any advice or suggestion will be super helpful. Thanks, Laura
&SEWARD
Title=Iodide
RICD
BSSHOW
RX2C
FINIte
VERBose
Angmom
0.0 0.0 0.0
AMFI
Basis Set
I.ano-rcc.Roos.22s19p13d5f3g.22s9p8d5f3g. / inline
53.00 4
22 22
34197758.5
5458858.97
1186554.75
307137.412
90681.6879
29665.7961
10541.5450
4001.16417
1599.03111
667.002937
288.234477
123.614796
56.5829476
26.3774552
12.4441726
5.89297206
2.69533250
1.17717452
0.45871729
0.15667348
0.06266939
0.02506775
1. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 1. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 1. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 1. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 1. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 1. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 1. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 1. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 1. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 1. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1. 0. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1. 0. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1. 0. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1. 0. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1. 0.
0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 0. 1.
19 9
1299065.81
187865.250
39958.5855
10832.1862
3536.36612
1325.48101
549.032522
244.486136
114.464314
55.4357363
26.8008008
13.2396634
6.62235173
3.09133726
1.41508599
0.53504738
0.22275475
0.08313935
0.03325574
0.00003874 -0.00001818 0.00000794 -0.00000234 0.00000301 -0.00000508 0.00000673 -0.00000764 0.00001449
0.00015929 -0.00007486 0.00003269 -0.00000961 0.00001239 -0.00002101 0.00002765 -0.00002992 0.00005724
0.00063025 -0.00029702 0.00012995 -0.00003822 0.00004928 -0.00008268 0.00011056 -0.00013339 0.00025135
0.00245323 -0.00116015 0.00050677 -0.00014898 0.00019214 -0.00032848 0.00042742 -0.00042163 0.00081602
0.00926192 -0.00441644 0.00193887 -0.00057054 0.00073568 -0.00122414 0.00165710 -0.00215639 0.00404677
0.03253482 -0.01572281 0.00689141 -0.00202706 0.00261517 -0.00450372 0.00581128 -0.00528175 0.01034508
0.09862991 -0.04915236 0.02178950 -0.00642248 0.00828310 -0.01370604 0.01876785 -0.02580404 0.04855211
0.23354179 -0.12190565 0.05421094 -0.01598517 0.02064171 -0.03593342 0.04589281 -0.03684940 0.07416747
0.37694557 -0.21011708 0.09582850 -0.02838414 0.03667157 -0.05955188 0.08548552 -0.14116011 0.26762791
0.32739915 -0.14852370 0.06101510 -0.01770794 0.02289824 -0.04563980 0.04524301 0.06157994 -0.11733705
0.10521637 0.23728675 -0.14803817 0.04606710 -0.06069950 0.12614297 -0.15916300 -0.04382355 -0.06541456
0.00423500 0.57227503 -0.40550731 0.12980654 -0.17059004 0.25652730 -0.43408493 1.13924435 -2.39878438
0.00154329 0.30763670 -0.10888325 0.02459942 -0.04324784 0.17167643 0.01309806 -1.61498241 5.61468306
-0.00080186 0.03371043 0.58905888 -0.24245527 0.41891883 -1.22857240 1.99083376 0.01689230 -6.22838153
0.00027057 0.00025139 0.53844849 -0.25130441 0.24147652 0.57401327 -2.76135546 1.79857525 4.52225968
-0.00013907 0.00023463 0.07193446 0.25177572 -0.83429137 1.33359098 1.66179914 -2.89910781 -2.88978752
0.00007227 -0.00012361 -0.00664908 0.61504477 -0.30226578 -1.64404334 -0.03730327 3.20715849 2.00794083
-0.00003094 0.00003279 0.00336954 0.31173934 0.78197712 0.28583526 -1.27219399 -2.67670057 -1.18744139
0.00001041 -0.00001332 -0.00093819 0.02128218 0.29338614 0.59430234 1.11717971 1.40680843 0.50742127
13 8
1599.03111
667.002937
288.234477
123.614796
56.5829476
26.3774552
12.4441726
5.89297206
2.69533250
1.17717452
0.45871729
0.18348691
0.07339476
0.00086578 -0.00035726 0.00019587 -0.00043387 0.00058788 -0.00075170 0.00056954 -0.00029805
0.00301631 -0.00124179 0.00066802 -0.00137567 0.00124374 -0.00136173 0.00353306 0.01454523
0.01769495 -0.00736148 0.00403385 -0.00890169 0.01171463 -0.01492944 0.01319588 0.00513435
0.07019215 -0.02944887 0.01599910 -0.03403718 0.03637321 -0.04337132 0.07548171 0.24623310
0.19882811 -0.08502547 0.04698459 -0.10548282 0.13961041 -0.18218339 0.18350111 0.20513650
0.37502252 -0.15690859 0.08434164 -0.16997069 0.15555050 -0.14989660 0.29741361 0.89988215
0.39106630 -0.13412574 0.06874365 -0.11605977 0.13729012 -0.10024185 -0.36179133 -3.04361886
0.16097100 0.15918364 -0.12127083 0.39226714 -0.80427032 1.29953825 -0.95762074 3.72973271
0.01590160 0.48907478 -0.33093615 0.63050395 0.08592017 -1.66334642 2.19579797 -2.88002045
0.00035879 0.42591076 -0.06966516 -0.87373743 1.15713860 0.79988778 -2.40122401 1.71321514
-0.00014135 0.10984668 0.58930334 -0.36937104 -1.43694584 0.39297341 2.16526823 -0.95185240
0.00005167 -0.00147952 0.47029435 0.73354229 0.53639070 -1.26352083 -1.82697185 0.55674590
-0.00002151 0.00242557 0.05544006 0.12168166 0.44932217 1.16092915 1.01708040 -0.23340677
5 5
3.945209
1.578083
0.445947
0.178379
0.0713515
0.47046768 -0.34613639 0.84805401 -0.85477268 0.14880806
0.54047827 -0.15607712 -0.71683286 1.20797744 -0.27311635
0.21604061 0.76675575 -0.44463128 -1.23514560 0.58215997
-0.01426013 0.28257779 0.91985143 0.99226133 -1.21218101
0.01794154 0.02345444 -0.08429512 0.00751731 1.39521186
3 3
1.972603
0.557433
0.222973
0.57455266 -0.83822982 0.39125023
0.55722600 0.55942259 -1.06443465
0.15224571 0.35699683 1.17849315
I 0.00000000000000000000 0.000000000000000000 0.000000000000000000 angstroms
End of Basis
End of input
&SCF
Charge
-1
-- ----------------------------------
*** symbolic link created: INPORB -> Iodide_uncont.ScfOrb
--- Start Module: seward at Mon Mar 1 02:16:06 2021 ---
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
&SEWARD
only a single process is used
available to each process: 5.0 GB of memory, 1 thread
pid: 35774
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
Basis Set 1 Label: I.ANO-RCC.ROOS.22S19P13D5F3G.22S9P8D5F3G.
Basis set is read from library:INLINE
W a r n i n g!
Fewer primitive functions than contracted functions!
NumCho_p= 9
nCntrc= 10
W a r n i n g!
Fewer primitive functions than contracted functions!
NumCho_p= 9
nCntrc= 10
W a r n i n g!
Fewer primitive functions than contracted functions!
NumCho_p= 7
nCntrc= 12
W a r n i n g!
Fewer primitive functions than contracted functions!
NumCho_p= 7
nCntrc= 12
W a r n i n g!
Fewer primitive functions than contracted functions!
NumCho_p= 7
nCntrc= 12
W a r n i n g!
Fewer primitive functions than contracted functions!
NumCho_p= 8
nCntrc= 12
W a r n i n g!
Fewer primitive functions than contracted functions!
NumCho_p= 8
nCntrc= 12
W a r n i n g!
Fewer primitive functions than contracted functions!
NumCho_p= 8
nCntrc= 12
W a r n i n g!
Fewer primitive functions than contracted functions!
NumCho_p= 8
nCntrc= 12
W a r n i n g!
Fewer primitive functions than contracted functions!
NumCho_p= 9
nCntrc= 12
W a r n i n g!
Fewer primitive functions than contracted functions!
NumCho_p= 10
nCntrc= 12
W a r n i n g!
Fewer primitive functions than contracted functions!
NumCho_p= 10
nCntrc= 12
W a r n i n g!
Fewer primitive functions than contracted functions!
NumCho_p= 10
nCntrc= 12
W a r n i n g!
Fewer primitive functions than contracted functions!Offline
#2 2021-03-01 09:55:46
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: How to de-contract ANO-RCC s-functions properly?
I think you did right, but large uncontracted bases are prone to linear dependencies with RICD, which is what the messages seem to be about (note that they're warnings, not errors). You could reduce the CDThreshold (default is 1e-4), but eventually you'll find other numerical issues if you go too low.
Offline
#3 2021-03-02 23:03:51
- laumot
- Member
- Registered: 2019-07-26
- Posts: 17
Re: How to de-contract ANO-RCC s-functions properly?
Thank you, it is helpful to know that I am doing it right.
Laura
Offline
#4 2021-03-04 05:13:37
- laumot
- Member
- Registered: 2019-07-26
- Posts: 17
Re: How to de-contract ANO-RCC s-functions properly?
Hi Ignacio,
Thank you for always being so helpful. I run into another problem with decontracting the s-functions that I cannot explain/solve.
When I decontract a part/full s-functions the calculation does not work with symmetry. For some reason, it does not recognize the individual s,p,d,f functions, it prints out 1s,1s,1s ... instead of 1s,2s,3s... and this seems to mess up the SCF calculation with symmetry. Is there any way to get around this? or does decontracting any part of the basis set render the symmetry not functional.
Please see input and SCF-output file below:
Thank you so much
Input file
&SEWARD
Title=Iodide
RICD
BSSHOW
RX2C
FINIte
VERBose
Angmom
0.0 0.0 0.0
AMFI
Symmetry
XY Y
Basis Set
I / inline
53.00 4
23 10
183132119.
34197758.5
5458858.97
1186554.75
307137.412
90681.6879
29665.7961
10541.5450
4001.16417
1599.03111
667.002937
288.234477
123.614796
56.5829476
26.3774552
12.4441726
5.89297206
2.69533250
1.17717452
0.45871729
0.15667348
0.06266939
0.02506775
1. 0. 0. 0. 0. 0. 0. 0. 0. 0.
0. 1. 0. 0. 0. 0. 0. 0. 0. 0.
0. 0. 1. 0. 0. 0. 0. 0. 0. 0.
0. 0. 0. 0.00204048 -0.00071070 0.00031815 -0.00014357 0.00004970 -0.00006923 0.00010578
0. 0. 0. 0.00494682 -0.00173095 0.00077540 -0.00034985 0.00012107 -0.00016872 0.00025812
0. 0. 0. 0.01166838 -0.00411742 0.00184666 -0.00083394 0.00028884 -0.00040207 0.00061371
0. 0. 0. 0.02696849 -0.00965731 0.00434110 -0.00195905 0.00067760 -0.00094532 0.00144932
0. 0. 0. 0.06199163 -0.02283201 0.01030438 -0.00466308 0.00161709 -0.00224802 0.00342224
0. 0. 0. 0.13798997 -0.05359047 0.02438817 -0.01102350 0.00380997 -0.00532767 0.00820424
0. 0. 0. 0.27096588 -0.11772152 0.05448735 -0.02482323 0.00863192 -0.01197552 0.01815882
0. 0. 0. 0.37776263 -0.20528199 0.09864537 -0.04499307 0.01553824 -0.02186754 0.03406799
0. 0. 0. 0.25120251 -0.17436829 0.08885264 -0.04181132 0.01478964 -0.02016180 0.02956209
0. 0. 0. 0.03716088 0.26618006 -0.17918349 0.08989165 -0.03234700 0.04410179 -0.06445761
0. 0. 0. -0.00014615 0.65324846 -0.61503156 0.32132281 -0.11298851 0.16542000 -0.27813496
0. 0. 0. -0.00029864 0.25649876 -0.21605038 0.13879379 -0.05593799 0.06359009 -0.04631629
0. 0. 0. 0.00032427 0.01092539 0.85216247 -0.76780953 0.31701591 -0.44181157 0.67901820
0. 0. 0. -0.00028187 0.00110540 0.49924984 -0.64187717 0.25496299 -0.47408801 0.98335353
0. 0. 0. 0.00016897 -0.00046791 0.01024878 0.91983700 -0.48556764 1.23445893 -3.74778958
0. 0. 0. -0.00007999 0.00002510 0.00923713 0.63354299 -0.66402434 0.44995503 3.41521932
0. 0. 0. 0.00003494 -0.00001017 -0.00348501 0.00299800 0.60845384 -2.15718179 -0.39239494
0. 0. 0. -0.00001723 0.00000638 0.00165176 0.00977927 0.78950698 0.92023136 -2.07961560
0. 0. 0. 0.00000910 -0.00000207 -0.00089596 -0.00510836 -0.00760457 0.56819856 1.91068652
0. 0. 0. -0.00000274 0.00000061 0.00026973 0.00158445 0.02326753 -0.00421253 -0.17403929
20 7
17123002.2
1299065.81
187865.250
39958.5855
10832.1862
3536.36612
1325.48101
549.032522
244.486136
114.464314
55.4357363
26.8008008
13.2396634
6.62235173
3.09133726
1.41508599
0.53504738
0.22275475
0.08313935
0.03325574
1.00000000 0. 0. 0. 0. 0. 0.
0.00000000 0.00003874 -0.00001818 0.00000794 -0.00000234 0.00000301 -0.00000508
0.00000000 0.00015929 -0.00007486 0.00003269 -0.00000961 0.00001239 -0.00002101
0.00000000 0.00063025 -0.00029702 0.00012995 -0.00003822 0.00004928 -0.00008268
0.00000000 0.00245323 -0.00116015 0.00050677 -0.00014898 0.00019214 -0.00032848
0.00000000 0.00926192 -0.00441644 0.00193887 -0.00057054 0.00073568 -0.00122414
0.00000000 0.03253482 -0.01572281 0.00689141 -0.00202706 0.00261517 -0.00450372
0.00000000 0.09862991 -0.04915236 0.02178950 -0.00642248 0.00828310 -0.01370604
0.00000000 0.23354179 -0.12190565 0.05421094 -0.01598517 0.02064171 -0.03593342
0.00000000 0.37694557 -0.21011708 0.09582850 -0.02838414 0.03667157 -0.05955188
0.00000000 0.32739915 -0.14852370 0.06101510 -0.01770794 0.02289824 -0.04563980
0.00000000 0.10521637 0.23728675 -0.14803817 0.04606710 -0.06069950 0.12614297
0.00000000 0.00423500 0.57227503 -0.40550731 0.12980654 -0.17059004 0.25652730
0.00000000 0.00154329 0.30763670 -0.10888325 0.02459942 -0.04324784 0.17167643
0.00000000 -0.00080186 0.03371043 0.58905888 -0.24245527 0.41891883 -1.22857240
0.00000000 0.00027057 0.00025139 0.53844849 -0.25130441 0.24147652 0.57401327
0.00000000 -0.00013907 0.00023463 0.07193446 0.25177572 -0.83429137 1.33359098
0.00000000 0.00007227 -0.00012361 -0.00664908 0.61504477 -0.30226578 -1.64404334
0.00000000 -0.00003094 0.00003279 0.00336954 0.31173934 0.78197712 0.28583526
0.00000000 0.00001041 -0.00001332 -0.00093819 0.02128218 0.29338614 0.59430234
13 4
1599.03111
667.002937
288.234477
123.614796
56.5829476
26.3774552
12.4441726
5.89297206
2.69533250
1.17717452
0.45871729
0.18348691
0.07339476
0.00086578 -0.00035726 0.00019587 -0.00043387
0.00301631 -0.00124179 0.00066802 -0.00137567
0.01769495 -0.00736148 0.00403385 -0.00890169
0.07019215 -0.02944887 0.01599910 -0.03403718
0.19882811 -0.08502547 0.04698459 -0.10548282
0.37502252 -0.15690859 0.08434164 -0.16997069
0.39106630 -0.13412574 0.06874365 -0.11605977
0.16097100 0.15918364 -0.12127083 0.39226714
0.01590160 0.48907478 -0.33093615 0.63050395
0.00035879 0.42591076 -0.06966516 -0.87373743
-0.00014135 0.10984668 0.58930334 -0.36937104
0.00005167 -0.00147952 0.47029435 0.73354229
-0.00002151 0.00242557 0.05544006 0.12168166
5 2
3.945209
1.578083
0.445947
0.178379
0.0713515
0.47046768 -0.34613639
0.54047827 -0.15607712
0.21604061 0.76675575
-0.01426013 0.28257779
0.01794154 0.02345444
3 1
1.972603
0.557433
0.222973
0.57455266
0.55722600
0.15224571
I 0.00000000000000000000 0.000000000000000000 2.46900000 angstroms
End of Basis
Basis set
Br.ANO-RCC-VTZP
Br 0.0000000000000000000 0.00000000000000000 0.00000000 angstroms
End of input
&SCFThis is the SCF-output file
&SCF
only a single process is used
available to each process: 5.0 GB of memory, 1 thread
pid: 33163
()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()()
++ Input section:
--------------
Header of the integral files:
Iodide
Integrals generated by Gateway/Seward, Wed Mar 3 23:06:45 2021
Cartesian coordinates in Angstrom:
-----------------------------------------------------
No. Label X Y Z
-----------------------------------------------------
1 I 0.00000000 0.00000000 2.46900000
2 BR 0.00000000 0.00000000 0.00000000
-----------------------------------------------------
Nuclear repulsion energy = 397.57947599
--
++ Orbital specifications:
-----------------------
Symmetry species 1 2 3 4
a1 b1 a2 b2
Frozen orbitals 0 0 0 0
Aufbau 44
Start temperature = 0.500
End temperature = 0.010
Temperature Factor= 0.460
Deleted orbitals 4 1 0 1
Total number of orbitals 47 26 12 26
Number of basis functions 51 27 12 27
--
Molecular charge 0.000
++ Optimization specifications:
----------------------------
SCF Algorithm: LK-RI/DF
The actual AO density is used
Number of density matrices in core 5
Maximum number of NDDO SCF iterations 400
Maximum number of HF SCF iterations 400
Threshold for SCF energy change 0.10E-08
Threshold for density matrix 0.10E-03
Threshold for Fock matrix 0.15E-03
Threshold for linear dependence 0.10E-08
Threshold at which DIIS is turned on 0.15E+00
Threshold at which QNR/C2DIIS is turned on 0.75E-01
Threshold for Norm(delta) (QNR/C2DIIS) 0.20E-04
DIIS extrapolation of the SCF procedure
All orbitals punched on: SCFORB
--
Detected guessorb starting orbitals
++ Convergence information
SCF iterations: Energy and convergence statistics
Iter Tot. SCF One-elec. Two-elec. Energy Max Dij or Max Fij DNorm TNorm AccCon Time
Energy Energy Energy Change Delta Norm in Sec.
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### WARNING: WARNING: trace of density is inconsistent ###
### with occupation ! ###
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SymBlock: 2 deviation: -8.2055768 21.0910688 29.2966455
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### WARNING: WARNING: trace of density is inconsistent ###
### with occupation ! ###
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SymBlock: 3 deviation: 8.9246290 15.4078933 6.4832642
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### WARNING: WARNING: trace of density is inconsistent ###
### with occupation ! ###
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SymBlock: 4 deviation: -4.6183838 15.6831793 20.3015631
The total and one-electron energies are shifted by a value of 8000. a.u.
1 -503.228107979 -3721.876398718 2821.068814747 0.00E+00 0.17E+01* 0.12E+02* 0.22E+02 0.97E+03 None 0.
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#5 2021-03-05 11:43:55
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: How to de-contract ANO-RCC s-functions properly?
My guess, without testing or checking, would be that it's not the decontraction itself, but the (lack of) a "synthetic" Fock matrix that messes up the guess orbitals and the SCF aufbau. You may need to specify occupation numbers for SCF after examining the guess orbitals.
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#6 2021-03-09 01:27:20
- laumot
- Member
- Registered: 2019-07-26
- Posts: 17
Re: How to de-contract ANO-RCC s-functions properly?
Thank you! That did the trick, sort of. It worked for most of my targetted molecules besides I-.
But symmetry worked just fine for RASSCF.
Thanks.
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