MCSCF/CCSD
2 months 2 days ago - 2 months 2 days ago #1317
by nuno
MCSCF/CCSD was created by nuno
I notice there is something seriously wrong with an O2 test calculation with a CAS(6,6)/CCSD. The reference energy is positive and nothing like the value in the previous CASSCF run.
Could this be a bug or am I doing something wrong ?
Could this be a bug or am I doing something wrong ?
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Last edit: 2 months 2 days ago by nuno.
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2 months 1 day ago #1319
by kallay
Best regards,
Mihaly Kallay
Replied by kallay on topic MCSCF/CCSD
Thank you for reporting this. Please download the new patches, which fix this problem.
Best regards,
Mihaly Kallay
The following user(s) said Thank You: Jiachen Wang
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1 month 3 weeks ago #1322
by nuno
Replied by nuno on topic MCSCF/CCSD
Thank you!
On a related note, are analytic gradients for this approach available?
I get a crash from the prop module when I try it.
On a related note, are analytic gradients for this approach available?
I get a crash from the prop module when I try it.
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1 month 3 weeks ago #1324
by kallay
Best regards,
Mihaly Kallay
Replied by kallay on topic MCSCF/CCSD
Unfortunately, no analytic gradients are available with MCSCF references.
Best regards,
Mihaly Kallay
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