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Excited State Population Analysis

  • cbready
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5 hours 24 minutes ago #1603 by cbready
Excited State Population Analysis was created by cbready
Hello,

I'm trying to perform an excited state population analysis using EOM-CCSD, but it seems that no matter what I specify for popul, it never actually performs any analysis. I've also tried changing what I specify for the dens variable, but again I never see any population analysis being performed. Attached is an example output of this. I installed MRCC using the newest binary (25.1.3) and ran mtest to ensure that everything passed. Am I misreading the manual and MRCC cannot actually perform excited state population analyses? Or do I potentially need to post-process using mulli to perform the proper analysis? Any help is greatly appreciated!

 

File Attachment:

File Name: lrccsd-out.txt
File Size:61 KB

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  • kallay
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  • Mihaly Kallay
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3 hours 54 minutes ago #1604 by kallay
Replied by kallay on topic Excited State Population Analysis
Population analysis is available only for SCF methods.
Best regards,
Mihaly Kallay

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