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  • the output of build.mrcc
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Analysis of CC2 excitations

  • sodohsunf
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10 months 2 weeks ago #1352 by sodohsunf
Analysis of CC2 excitations was created by sodohsunf
Hello,

 I am running CC2 calculations to obtain singlet excitation energies for several compounds. How do I print out the orbitals involved in each excitation? Granted, I am just lazy enough to not to want to look at the NTOs. I'd like get a print out that looks like this:

Excited State   1:      Singlet-A      4.3178 eV  
      41 -> 42         0.69121             (most likely not as clean/clear cut as this)


Is this possible?

Thanks.
 

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  • kallay
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10 months 2 weeks ago #1353 by kallay
Replied by kallay on topic Analysis of CC2 excitations
Please use the tprint keyword, e.g.:
tprint=0.05
 

Best regards,
Mihaly Kallay

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  • sodohsunf
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10 months 2 weeks ago #1354 by sodohsunf
Replied by sodohsunf on topic Analysis of CC2 excitations
Perfect! Perfect!!

Thanks

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