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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2020-06-26 20:00:25
- mcurie747
- Member
- Registered: 2019-12-12
- Posts: 21
[SOLVED] Inline option for Basis Sets
Hello everyone!
I've been trying to run calculations with basis set not included in open-molcas through the inline option. In particular I'm interested in basis sets for Bk. So I took the SARC basis from BSE and I've observed that 5f orbitals doesn't appear. Then, I tried with the ANO-DK3 basis sets. I know that this basis set is included in openmolcas and molcas, so I ran two calculations: 1) considering the basis directly from the software and 2) considering the basis from the BSE website. When I checked the results, I observed that 5f orbitals actually appear in the first case, but not in the second.
So I was wondering if there is a problem with the basis set format or something like that, because the inline function is not working well.
Any help would be appreciated!
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#2 2020-06-27 08:15:46
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: [SOLVED] Inline option for Basis Sets
It works for me. Maybe you're specifying some contraction?
&SEWARD
Basis set
Bk.ANO-DK3....
Bk 0.0 0.0 0.0
End of basis set
&SEWARD
Expert
Basis set
Bk / inline
97.00 3
* S-type functions
35 7
3.2892027E+12
3.0899964E+11
4.8207415E+10
9.9363406E+09
2.4639137E+09
7.1816264E+08
2.4112093E+08
8.6786178E+07
3.0999086E+07
1.0788793E+07
3.7314394E+06
1.3131806E+06
4.7949633E+05
1.8441539E+05
7.5241162E+04
3.2745814E+04
1.5119203E+04
7.2606193E+03
3.5778952E+03
1.8028865E+03
9.2283438E+02
4.7224438E+02
2.4303673E+02
1.2136865E+02
7.0362717E+01
3.9241971E+01
2.1307633E+01
1.2029259E+01
6.4534654E+00
3.3025315E+00
1.3208083E+00
7.6137158E-01
3.2053513E-01
8.0533533E-02
3.0587145E-02
-0.0000013 0.0000006 0.0000003 -0.0000002 0.0000001 0.0000029 0.0000000
-0.0000049 0.0000024 0.0000013 -0.0000006 0.0000003 0.0000113 0.0000001
-0.0000138 0.0000068 0.0000036 -0.0000018 0.0000008 0.0000318 0.0000002
-0.0000332 0.0000163 0.0000086 -0.0000044 0.0000020 0.0000768 0.0000006
-0.0000714 0.0000351 0.0000184 -0.0000094 0.0000042 0.0001657 0.0000012
-0.0001362 0.0000670 0.0000352 -0.0000179 0.0000080 0.0003169 0.0000023
-0.0002421 0.0001190 0.0000625 -0.0000318 0.0000142 0.0005640 0.0000040
-0.0004450 0.0002186 0.0001148 -0.0000584 0.0000261 0.0010379 0.0000074
-0.0008598 0.0004224 0.0002218 -0.0001128 0.0000504 0.0020070 0.0000142
-0.0016697 0.0008204 0.0004307 -0.0002191 0.0000980 0.0038972 0.0000277
-0.0031754 0.0015608 0.0008194 -0.0004169 0.0001864 0.0074005 0.0000526
-0.0058658 0.0028852 0.0015150 -0.0007709 0.0003447 0.0136178 0.0000973
-0.0104481 0.0051462 0.0027032 -0.0013756 0.0006151 0.0240777 0.0001737
-0.0179414 0.0088566 0.0046546 -0.0023690 0.0010594 0.0408253 0.0002992
-0.0296864 0.0147085 0.0077381 -0.0039393 0.0017615 0.0662203 0.0004974
-0.0471174 0.0234707 0.0123626 -0.0062964 0.0028165 0.1019515 0.0007955
-0.0726532 0.0364993 0.0192742 -0.0098217 0.0043920 0.1504316 0.0012402
-0.1083489 0.0550870 0.0291607 -0.0148737 0.0066580 0.2102215 0.0018808
-0.1431936 0.0740620 0.0394307 -0.0201365 0.0090043 0.2560019 0.0025428
-0.1341486 0.0691313 0.0366385 -0.0186991 0.0083847 0.2347539 0.0023680
0.0120039 -0.0231423 -0.0148719 0.0079950 -0.0036611 0.1254006 -0.0010337
0.3416051 -0.2906449 -0.1765256 0.0935294 -0.0421745 0.0235488 -0.0119393
0.5264251 -0.5571950 -0.3591352 0.1937693 -0.0881213 0.0004466 -0.0249171
0.2372446 -0.1672515 -0.1043800 0.0569414 -0.0254347 0.0000258 -0.0072971
-0.0060862 0.6814134 0.7621364 -0.4849865 0.2284106 -0.0000097 0.0653147
0.0153474 0.5873367 0.8445499 -0.5677466 0.2755586 -0.0000495 0.0783299
-0.0089988 0.1273559 -0.3805414 0.3672337 -0.1937503 0.0000457 -0.0552203
0.0052374 -0.0047244 -0.9828002 1.3501293 -0.7934147 -0.0000263 -0.2356223
-0.0026248 0.0041036 -0.2493206 0.0618378 0.0245858 0.0000152 0.0118098
0.0011345 -0.0018448 -0.0034875 -1.2941689 1.2575595 -0.0000074 0.4028203
-0.0005715 0.0008192 -0.0018537 -0.3298828 0.3401409 0.0000036 0.1295683
0.0003447 -0.0004937 0.0009331 0.0770814 -1.1301538 -0.0000022 -0.5171533
-0.0000857 0.0001268 -0.0001664 -0.0160984 -0.4668698 0.0000006 -0.3665253
0.0000210 -0.0000305 0.0000442 0.0035521 -0.0036090 -0.0000001 0.6772218
-0.0000076 0.0000111 -0.0000158 -0.0012767 -0.0005292 0.0000000 0.5636497
* P-type functions
26 5
4.9766933E+08
6.9915323E+07
1.4087366E+07
3.4776980E+06
9.9569896E+05
3.1998383E+05
1.1263540E+05
4.2923413E+04
1.7537005E+04
7.5960252E+03
3.4611860E+03
1.6526864E+03
8.2353396E+02
4.2624286E+02
2.2726215E+02
1.2346845E+02
6.8720218E+01
3.8429821E+01
2.1104062E+01
1.1817515E+01
6.4532889E+00
3.4948093E+00
1.8226846E+00
8.2754257E-01
3.7852822E-01
1.5436163E-01
0.0000086 -0.0000046 -0.0000024 -0.0000012 0.0000005
0.0000271 -0.0000144 -0.0000076 -0.0000038 0.0000015
0.0000737 -0.0000394 -0.0000208 -0.0000103 0.0000041
0.0001835 -0.0000981 -0.0000519 -0.0000256 0.0000101
0.0004313 -0.0002311 -0.0001224 -0.0000604 0.0000239
0.0009895 -0.0005318 -0.0002819 -0.0001391 0.0000550
0.0022612 -0.0012206 -0.0006477 -0.0003199 0.0001266
0.0051780 -0.0028114 -0.0014941 -0.0007379 0.0002919
0.0119871 -0.0065645 -0.0034961 -0.0017282 0.0006844
0.0279730 -0.0155079 -0.0082853 -0.0040975 0.0016209
0.0640545 -0.0362099 -0.0194421 -0.0096325 0.0038179
0.1357322 -0.0789583 -0.0427201 -0.0211964 0.0083871
0.2439438 -0.1474576 -0.0806136 -0.0401447 0.0159437
0.3279031 -0.2022027 -0.1111450 -0.0553435 0.0218690
0.2737389 -0.1149467 -0.0511274 -0.0238446 0.0094830
0.1091069 0.2063039 0.1822432 0.1022688 -0.0420704
0.0127413 0.4986265 0.4489906 0.2541934 -0.1028204
0.0009344 0.3547059 0.2175196 0.1015779 -0.0412543
-0.0005109 0.0805371 -0.4449054 -0.3791593 0.1730752
0.0002213 0.0021663 -0.6133209 -0.5948726 0.2688763
-0.0001491 0.0008344 -0.1927798 0.1444573 -0.1090899
0.0000913 -0.0005126 -0.0099508 0.7335656 -0.5058348
-0.0000362 0.0001353 -0.0015209 0.3744906 -0.1825442
0.0000149 -0.0000594 0.0004348 0.0367747 0.5236273
-0.0000059 0.0000235 -0.0001436 -0.0008326 0.5827555
0.0000015 -0.0000059 0.0000325 0.0001965 0.1348082
* D-type functions
18 4
4.5059762E+04
1.1182070E+04
3.7258842E+03
1.4735942E+03
6.5358776E+02
3.1501255E+02
1.6240470E+02
8.8906637E+01
5.1477445E+01
3.0567672E+01
1.7372994E+01
9.6488175E+00
5.1238938E+00
2.6323700E+00
1.2662372E+00
4.9650708E-01
1.8244067E-01
6.0430199E-02
0.0000991 0.0000568 0.0000261 -0.0000063
0.0006364 0.0003652 0.0001682 -0.0000405
0.0033664 0.0019437 0.0008955 -0.0002147
0.0148288 0.0086136 0.0039780 -0.0009579
0.0527345 0.0310599 0.0143779 -0.0034488
0.1435632 0.0859837 0.0400129 -0.0096544
0.2736713 0.1643284 0.0763744 -0.0182853
0.3390276 0.1878461 0.0856874 -0.0207941
0.2512490 0.0568999 0.0105711 -0.0013008
0.1143601 -0.2122923 -0.1384995 0.0339443
0.0230028 -0.4605953 -0.2944436 0.0761017
0.0005125 -0.3597094 -0.1389945 0.0270332
0.0002533 -0.0942733 0.3569149 -0.1088623
-0.0001469 -0.0037157 0.5501894 -0.1798671
0.0000304 -0.0006086 0.2604115 0.0198463
-0.0000159 0.0001811 0.0276124 0.3589610
0.0000044 -0.0000617 -0.0015234 0.5178372
-0.0000018 0.0000215 0.0003896 0.3295432
* F-type functions
13 2
2.1120694E+03
7.1321228E+02
3.0406689E+02
1.4684618E+02
7.5210755E+01
3.9847433E+01
2.1238294E+01
1.1247084E+01
5.7897264E+00
2.8242064E+00
1.3138584E+00
5.7146932E-01
2.2045794E-01
-0.0002590 -0.0000924
-0.0022930 -0.0008161
-0.0127523 -0.0045688
-0.0482029 -0.0172620
-0.1334542 -0.0481534
-0.2636681 -0.0925288
-0.3595294 -0.1146442
-0.3088417 -0.0462770
-0.1314995 0.1702873
-0.0181164 0.3814600
-0.0004089 0.3967809
-0.0001060 0.2510685
-0.0000092 0.0822315
Bk 0.0 0.0 0.0
End of basis setBoth bases give:
Shell nPrim nBasis Cartesian Spherical Contaminant
s 35 7 X
p 26 5 X
d 18 4 X
f 13 2 XSimilarly, with SARC-DKH2 I get:
Shell nPrim nBasis Cartesian Spherical Contaminant
s 29 21 X
p 20 13 X
d 16 10 X
f 12 7 XOffline
#3 2020-06-27 18:38:50
- mcurie747
- Member
- Registered: 2019-12-12
- Posts: 21
Re: [SOLVED] Inline option for Basis Sets
Ignacio, thank you for the reply!
You are totally right, I mean, at this point I obtain the same. The problem is when you run the scf module looking for 5f otbitals. When I use the ANO-DK3 basis directly from molcas, I obtain this:
Basis set list:
1 BK 1s 13 BK 2py 25 BK 5d2- 37 BK 5d1+ 49 BK 4f0
2 BK 2s 14 BK 3py 26 BK *d2- 38 BK *d1+ 50 BK 5f0
3 BK 3s 15 BK 4py 27 BK 3d1- 39 BK 3d2+ 51 BK 4f1+
4 BK 4s 16 BK 5py 28 BK 4d1- 40 BK 4d2+ 52 BK 5f1+
5 BK 5s 17 BK 6py 29 BK 5d1- 41 BK 5d2+ 53 BK 4f2+
6 BK 6s 18 BK 2pz 30 BK *d1- 42 BK *d2+ 54 BK 5f2+
7 BK 7s 19 BK 3pz 31 BK 3d0 43 BK 4f3- 55 BK 4f3+
8 BK 2px 20 BK 4pz 32 BK 4d0 44 BK 5f3- 56 BK 5f3+
9 BK 3px 21 BK 5pz 33 BK 5d0 45 BK 4f2-
10 BK 4px 22 BK 6pz 34 BK *d0 46 BK 5f2-
11 BK 5px 23 BK 3d2- 35 BK 3d1+ 47 BK 4f1-
12 BK 6px 24 BK 4d2- 36 BK 4d1+ 48 BK 5f1-However, when I use the ANO-DK3 taken from BSE website, I obtain this
Basis set list:
1 BK 1s 13 BK 2py 25 BK 3d2- 37 BK 3d1+ 49 BK 4f0
2 BK 1s 14 BK 2py 26 BK 3d2- 38 BK 3d1+ 50 BK 4f0
3 BK 1s 15 BK 2py 27 BK 3d1- 39 BK 3d2+ 51 BK 4f1+
4 BK 1s 16 BK 2py 28 BK 3d1- 40 BK 3d2+ 52 BK 4f1+
5 BK 1s 17 BK 2py 29 BK 3d1- 41 BK 3d2+ 53 BK 4f2+
6 BK 1s 18 BK 2pz 30 BK 3d1- 42 BK 3d2+ 54 BK 4f2+
7 BK 1s 19 BK 2pz 31 BK 3d0 43 BK 4f3- 55 BK 4f3+
8 BK 2px 20 BK 2pz 32 BK 3d0 44 BK 4f3- 56 BK 4f3+
9 BK 2px 21 BK 2pz 33 BK 3d0 45 BK 4f2-
10 BK 2px 22 BK 2pz 34 BK 3d0 46 BK 4f2-
11 BK 2px 23 BK 3d2- 35 BK 3d1+ 47 BK 4f1-
12 BK 2px 24 BK 3d2- 36 BK 3d1+ 48 BK 4f1-I think something is missing in the latter description of the basis set. I don't know if you have any other suggestion
Thanks in advance
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#4 2020-06-28 07:30:40
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: [SOLVED] Inline option for Basis Sets
The number and type of basis functions is exactly the same, the only difference is the labelling. The basis set library includes an additional property "FockOperator" that is missing in the inline format, I guess that causes the program to label the functions differently.
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#5 2021-02-16 18:00:37
- mcurie747
- Member
- Registered: 2019-12-12
- Posts: 21
Re: [SOLVED] Inline option for Basis Sets
Problem solved. Thanks Ignacio
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