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#1 2020-11-14 04:09:31
- aldo_morterac
- Member
- From: UNAM
- Registered: 2020-11-14
- Posts: 1
Add new basis set to Openmolcas
Hello everyone!
Does anyone know how to add an external basis set to Openmolcas? I'm using Ubuntu 20 and I've installed it successfully.
I need Pople basis set 6-311++G(d,p) which is not included in the basis_library directory, however, I downloaded it from
Basis Set Exchange in molcas format for H,C,N and O and moved the file to the basis_library directory. When I run a calculation, it displays an error that the basis does not exist.
This is my input:
&GATEWAY
coord=agua.xyz
basis = "Name of basis located in basis_library"
&SEWARD
&SCF
&GRIT_IT
AllAnd this is the Basis file:
*----------------------------------------------------------------------
* Basis Set Exchange
* Version v0.8.13
* [url]https://www.basissetexchange.org[/url]
*----------------------------------------------------------------------
* Basis set: 6-311++G**
* Description: VTZ Valence Triple Zeta: 3 Funct.'s/Valence AO with
* diffuse+polarization on all atoms
* Role: orbital
* Version: 0 (Data from the Original Basis Set Exchange)
*----------------------------------------------------------------------
Basis set
* HYDROGEN (6s,1p) -> [4s,1p]
H / inline
1.00 1
* S-type functions
6 4
33.86500
5.094790
1.158790
0.325840
0.102741
0.0360000
0.0254938 0.00000000 0.00000000 0.00000000
0.190373 0.00000000 0.00000000 0.00000000
0.852161 0.00000000 0.00000000 0.00000000
0.00000000 1.000000 0.00000000 0.00000000
0.00000000 0.00000000 1.000000 0.00000000
0.00000000 0.00000000 0.00000000 1.0000000
* P-type functions
1 1
0.750
1.000000
End of basis set
Basis set
* CARBON (12s,6p,1d) -> [5s,4p,1d]
C / inline
6.00 2
* S-type functions
12 5
4563.240
682.0240
154.9730
44.45530
13.02900
1.827730
20.96420
4.803310
1.459330
0.0438000
0.1455850
0.4834560
0.00196665 0.00000000 0.00000000 0.00000000 0.00000000
0.0152306 0.00000000 0.00000000 0.00000000 0.00000000
0.0761269 0.00000000 0.00000000 0.00000000 0.00000000
0.2608010 0.00000000 0.00000000 0.00000000 0.00000000
0.6164620 0.00000000 0.00000000 0.00000000 0.00000000
0.2210060 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.114660 0.00000000 0.00000000 0.00000000
0.00000000 0.919999 0.00000000 0.00000000 0.00000000
0.00000000 -0.00303068 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 1.0000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 1.000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 1.000000
* P-type functions
6 4
20.96420
4.803310
1.459330
0.4834560
0.1455850
0.0438000
0.0402487 0.00000000 0.00000000 0.00000000
0.237594 0.00000000 0.00000000 0.00000000
0.815854 0.00000000 0.00000000 0.00000000
0.00000000 1.000000 0.00000000 0.00000000
0.00000000 0.00000000 1.000000 0.00000000
0.00000000 0.00000000 0.00000000 1.0000000
* D-type functions
1 1
0.626
1.000000
End of basis set
Basis set
* NITROGEN (12s,6p,1d) -> [5s,4p,1d]
N / inline
7.00 2
* S-type functions
12 5
6293.480
949.0440
218.7760
63.69160
18.82820
2.720230
30.63310
7.026140
2.112050
0.0639000
0.200878
0.684009
0.00196979 0.00000000 0.00000000 0.00000000 0.00000000
0.0149613 0.00000000 0.00000000 0.00000000 0.00000000
0.0735006 0.00000000 0.00000000 0.00000000 0.00000000
0.2489370 0.00000000 0.00000000 0.00000000 0.00000000
0.6024600 0.00000000 0.00000000 0.00000000 0.00000000
0.2562020 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.111906 0.00000000 0.00000000 0.00000000
0.00000000 0.921666 0.00000000 0.00000000 0.00000000
0.00000000 -0.00256919 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 1.0000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 1.000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 1.000000
* P-type functions
6 4
30.63310
7.026140
2.112050
0.684009
0.200878
0.0639000
0.0383119 0.00000000 0.00000000 0.00000000
0.237403 0.00000000 0.00000000 0.00000000
0.817592 0.00000000 0.00000000 0.00000000
0.00000000 1.000000 0.00000000 0.00000000
0.00000000 0.00000000 1.000000 0.00000000
0.00000000 0.00000000 0.00000000 1.0000000
* D-type functions
1 1
0.913
1.000000
End of basis set
Basis set
* OXYGEN (12s,6p,1d) -> [5s,4p,1d]
O / inline
8.00 2
* S-type functions
12 5
8588.500
1297.230
299.2960
87.37710
25.67890
3.740040
42.11750
9.628370
2.853320
0.0845000
0.255611
0.905661
0.00189515 0.00000000 0.00000000 0.00000000 0.00000000
0.0143859 0.00000000 0.00000000 0.00000000 0.00000000
0.0707320 0.00000000 0.00000000 0.00000000 0.00000000
0.2400010 0.00000000 0.00000000 0.00000000 0.00000000
0.5947970 0.00000000 0.00000000 0.00000000 0.00000000
0.2808020 0.00000000 0.00000000 0.00000000 0.00000000
0.00000000 0.113889 0.00000000 0.00000000 0.00000000
0.00000000 0.920811 0.00000000 0.00000000 0.00000000
0.00000000 -0.00327447 0.00000000 0.00000000 0.00000000
0.00000000 0.00000000 1.0000000 0.00000000 0.00000000
0.00000000 0.00000000 0.00000000 1.000000 0.00000000
0.00000000 0.00000000 0.00000000 0.00000000 1.000000
* P-type functions
6 4
42.11750
9.628370
2.853320
0.905661
0.255611
0.0845000
0.0365114 0.00000000 0.00000000 0.00000000
0.237153 0.00000000 0.00000000 0.00000000
0.819702 0.00000000 0.00000000 0.00000000
0.00000000 1.000000 0.00000000 0.00000000
0.00000000 0.00000000 1.000000 0.00000000
0.00000000 0.00000000 0.00000000 1.0000000
* D-type functions
1 1
1.292
1.000000
End of basis setI'll appreciate your help 
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#2 2020-11-15 08:53:46
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: Add new basis set to Openmolcas
That format is for use in a SEWARD input, not in a basis set file. It has "Basis set / End of basis set" and "Inline" keywords. Compare the format with that of 6-311Gpp. Each element starts with a slash (/), and the following two lines are comments, as are all lines beginning with a star (*), spaces are unimportant.
You may need to add an entry to trans.tbl, to link the basis set name to the sanitized (without characters like stars, brackets, commas, etc.) filename. You'd probably also want an entry in basistype.tbl, to ensure Cartesian radial functions are used, as standard for Pople basis sets.
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#3 2020-12-16 14:12:35
- jxzou
- Member
- Registered: 2020-09-11
- Posts: 8
Re: Add new basis set to Openmolcas
This is quite simple if you use the 'fch2inporb' utility(https://gitlab.com/jxzou/mokit), it is free and open source. An pre-built Windows utility is also available(https://gitlab.com/jxzou/mokit/-/releases). This utility can generate an OpenMolcas .input file(with your basis set written in) from the Gaussian .fchk file.
All you need to do is, writting a usual Gaussian .gjf file with basis set 6-311++G(d,p), also with necessary keywords 'nosymm int=nobasistransform guess(only)'. Then Gaussian will accomplish the job in seconds. Next,
Generate .fchk file, run: formchk xx.chk xx.fchk
Generate .input file, run: fch2inporb xx.fchk
Last edited by jxzou (2020-12-16 14:13:17)
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#4 2022-07-07 09:27:35
- chipmunk
- Member
- Registered: 2015-11-12
- Posts: 23
Re: Add new basis set to Openmolcas
This is quite simple if you use the 'fch2inporb' utility(https://gitlab.com/jxzou/mokit), it is free and open source. An pre-built Windows utility is also available(https://gitlab.com/jxzou/mokit/-/releases). This utility can generate an OpenMolcas .input file(with your basis set written in) from the Gaussian .fchk file.
All you need to do is, writting a usual Gaussian .gjf file with basis set 6-311++G(d,p), also with necessary keywords 'nosymm int=nobasistransform guess(only)'. Then Gaussian will accomplish the job in seconds. Next,
Generate .fchk file, run: formchk xx.chk xx.fchk
Generate .input file, run: fch2inporb xx.fchk
I found this package useful. Thanks for sharing all utilities man.
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