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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2019-06-29 12:33:58
- sourav ghoshal
- Member
- Registered: 2017-09-21
- Posts: 25
How to specify external basis set in MOLCAS input file?
I have downloaded 6-311++G(3df,3pd) basis set for MOLCAS from basis set exchange library. My molecule has H, C, O and N. I want to learn how to specify the basis set in the input file after geometry section.
Any help from anyone will be highly appreciated.....
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#2 2019-06-29 15:28:56
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: How to specify external basis set in MOLCAS input file?
Maybe this helps? http://molcas.gitlab.io/OpenMolcas/sphi … set-format
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#3 2019-06-30 14:49:24
- sourav ghoshal
- Member
- Registered: 2017-09-21
- Posts: 25
Re: How to specify external basis set in MOLCAS input file?
Previously, I have optimized aug-cc-pVDZ basis set. Now, I want to optimize using 6-311++ G(3df,3pd) basis set. I found error: COORD keyword is not found....
What is wrong with my input file...
&seward
title
ch2no
Group=C1
Expert
Basis set
H..... / inline
1.00 2
* S-type functions
6 4
33.86501
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
3 3
3.0000
0.7500
0.1875
1.000000 0.00000000 0.00000000
0.00000000 1.000000 0.00000000
0.00000000 0.00000000 1.000000
* D-type functions
1 1
1.0000
1.000000
H1 0.00626717 0.00460730 1.09992269
H2 1.02305765 0.00731097 -0.40749834
End of basis
Basis set
C..... / inline
6.00 3
* 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
3 3
2.50400
0.62600
0.15650
1.000000 0.00000000 0.00000000
0.00000000 1.000000 0.00000000
0.00000000 0.00000000 1.000000
* F-type functions
1 1
0.8000000
1.0000000
C -0.00465179 0.01619754 0.01156166
End of basis
Basis set
N..... / inline
7.00 3
* 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
3 3
3.65200
0.91300
0.22825
1.000000 0.00000000 0.00000000
0.00000000 1.000000 0.00000000
0.00000000 0.00000000 1.000000
* F-type functions
1 1
1.0000000
1.0000000
N -0.76366325 -1.21764562 -0.43543189
End of basis
Basis set
O..... / inline
8.00 3
* 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
3 3
5.16000
1.29200
0.32250
1.000000 0.00000000 0.00000000
0.00000000 1.000000 0.00000000
0.00000000 0.00000000 1.000000
* F-type functions
1 1
1.4000000
1.0000000
O -0.09960024 -1.95160359 -1.14860043
End Of Basis
>>COPY $CurrDir/previous.RunFile RUNFIL1
>>COPY $CurrDir/previous.RasOrb INPORB
>>COPY $Project.RunFile RUNFIL2
&EXPBAS
&RASSCF
Spin=2
FileOrb=$Project.ExpOrbOffline
#4 2019-07-01 08:08:53
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: How to specify external basis set in MOLCAS input file?
The "Group" keyword only works in combination with COORD (xyz-style input), for native-style input the equivalent is "Symmetry", but you don't need it because the default is no symmetry.
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