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 :)

Error mrcc2019 frequencies DFT

  • rayxalapa
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4 years 9 months ago #728 by rayxalapa
Error mrcc2019 frequencies DFT was created by rayxalapa
Using mrcc2019 calc=PBE0 (also calc=b3lyp)
in diferent geometries appears this error:

Wrong number of rotational and translational modes!

Thanks in advance
Ray

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  • kallay
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4 years 9 months ago #729 by kallay
Replied by kallay on topic Error mrcc2019 frequencies DFT
Dear Ray,
Could you send us a sample input file? Thanks in advance.

Best regards,
Mihaly Kallay

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