If you have problems during the execution of MRCC, please attach the output with an adequate description of your case as well as the followings:
  • the way mrcc was invoked
  • the way build.mrcc was invoked
  • the output of build.mrcc
  • compiler version (for example: ifort -V, gfortran -v)
  • blas/lapack versions
  • as well as gcc and glibc versions

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atomic charges and spin densities

  • sodohsunf
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3 years 2 weeks ago #1080 by sodohsunf
atomic charges and spin densities was created by sodohsunf
Hello,
 
 Is there a way to obtain and print partial atomic charges and spin densities at correlated levels (e.g. CCSD, CCSDT ) with MRCC?

Thanks.

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  • kallay
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3 years 2 weeks ago #1081 by kallay
Replied by kallay on topic atomic charges and spin densities
Unfortunately, currently it is not possible.

Best regards,
Mihaly Kallay

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  • sodohsunf
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3 years 2 weeks ago #1082 by sodohsunf
Replied by sodohsunf on topic atomic charges and spin densities
No worries. Thanks so much.

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