× 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 :)

Can a Molpro HF/CASSCF be used to start MRCC EOM?

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1 year 3 days ago #618 by rayultine
Mihály,
Got it. If one were to modify Molpro to print HF dipole integrals, what fort file(s) would need to be created and what would their format need to be?

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1 year 3 days ago #619 by kallay
The dipole integrals should be written to the end of the fort.55 file. To see the format just run a transition moment calculation for some small molecule end edit the fort.55 file.

Best regards,
Mihaly Kallay

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