× 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 :)

Less vir. orb. in CCSDT calculation with Molpro

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2 years 6 months ago #353 by kallay
Sorry, it only works if mrcc is run in standalone mode. But if you do not need some special Hamiltonian, you can use mrcc in standalone mode.

Best regards,
Mihaly Kallay
The following user(s) said Thank You: pjerabek

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2 years 6 months ago #356 by pjerabek
I'd need Molpro's X2C Hamiltonian, but can probably work with a contracted basis set for that. Running the nonrel. calculations with MRCC in standalone mode is a good hint. Thank you for your time and help!

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