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 :)

Problem with geometry optimization

  • bakowies
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3 years 7 months ago #997 by bakowies
Replied by bakowies on topic Problem with geometry optimization
Hi Jozsef,

thanks a lot - for investigating, for fixing, and for updating me! Sounds like a tricky numerical issue.... Is there a way to have some info on the geometry update step printed to output? That might help users diagnose such problems...

Cheers,
Dirk

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