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

This information really helps us during troubleshooting :)

MO guess from other program

  • nagypeter
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1 week 1 day ago #1551 by nagypeter
Replied by nagypeter on topic MO guess from other program
Thank you, Dr. Jingxiang Zou, for this useful tool.
For completeness, here is the link to MOKIT:
gitlab.com/jxzou/mokit

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