MCSCF/CCSD

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2 years 2 months ago - 2 years 2 months 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 ? 

 

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File Name: O2.zip
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Last edit: 2 years 2 months ago by nuno.

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  • kallay
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  • Mihaly Kallay
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2 years 2 months ago #1319 by 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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2 years 2 months 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.

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2 years 2 months ago #1324 by 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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