MCSCF
2 years 11 months ago #801
by kallay
Best regards,
Mihaly Kallay
Dear Colton,
Yes, it is possible to use MCSCF orbitals with MRCC. See the description of keywords scftype, occ, docc, mact.
As an example, please consider the following input for an MRCISD calculation for water with a 2x2 CAS.
basis=cc-pVDZ
calc=CISD
scftype=mcscf
occ=3,1,1,0/3,1,1,0
docc=3,1,0,0
mact=1,0,1,0
mem=500MB
geom
H
O 1 R1
H 2 R1 1 A
R1=1.00000000000
A=104.0000000000
Yes, it is possible to use MCSCF orbitals with MRCC. See the description of keywords scftype, occ, docc, mact.
As an example, please consider the following input for an MRCISD calculation for water with a 2x2 CAS.
basis=cc-pVDZ
calc=CISD
scftype=mcscf
occ=3,1,1,0/3,1,1,0
docc=3,1,0,0
mact=1,0,1,0
mem=500MB
geom
H
O 1 R1
H 2 R1 1 A
R1=1.00000000000
A=104.0000000000
Best regards,
Mihaly Kallay
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2 years 11 months ago #803
by nagypeter
Dear Colton,
Please, try to provide sufficient information so that we have a chance to reproduce your issue.
Full output files of the failed runs, version of the code (release date) would be a good start.
Do you use the binary or did you compiled the code yourself? If the latter, please share the compiler version.
Best wishes,
Peter
Please, try to provide sufficient information so that we have a chance to reproduce your issue.
Full output files of the failed runs, version of the code (release date) would be a good start.
Do you use the binary or did you compiled the code yourself? If the latter, please share the compiler version.
Best wishes,
Peter
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