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?

  • rayultine
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5 years 8 months ago #610 by rayultine
Hey there,
For an open-shell system, can I start from unconventional ground state orbitals in Molpro (say from a CASSCF), dump reference wave function integrals to MRCC format, then start doing EOM-CC energies/properties/optimizations in the stand alone MRCC?

I feel like this works, and has been implied before in the forum, but I am wondering if anyone has accomplished it in practice. I can't get it to work...

What keywords would be necessary in the MRCC input file? Do I specify the geometry? Will slight numerical issues in the Molpro vs MRCC geometry make everything go haywire?

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  • kallay
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5 years 8 months ago #611 by kallay
You can perform EOM-CC energy and transition moment calculations with MCSCF orbitals taken from Molpro. You only need to set the number of states in the Molpro input using the EOM_NSTATES keyword (see Molpro manual). Geometry optimization is not possible.

Best regards,
Mihaly Kallay

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  • rayultine
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5 years 8 months ago #612 by rayultine
Thanks Mihály.

One further question: Can you show a real life example of using rest=3 to find a transition energy from ground state to higher root #? I can't follow the manual verbiage below:

The serial number of the roots must be specified in the subsequent line as
< n1 >< n2 >< n3 > . . .
where < ni > is the serial number of the states. The number
of states given here must be equal to nstate or nsing + ntrip.

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5 years 8 months ago #613 by rayultine
Kind of at the end of my rope... wondering if there is any way to get a DKH transformed two-e integral file into MRCC and get EOM energies and transition moments.

If I do EOM-CCSD from Molpro with dens=5 or dens=6, I get the error:
Property integrals are missing!
Unable to calculate transition moments!

But this error occurs even before the ground state CCSD calculation begins, so of course there will be no property integrals?

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5 years 8 months ago #614 by kallay
Please see example 2 for keyword rest in the manual.

Best regards,
Mihaly Kallay

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5 years 8 months ago #615 by kallay
The problem is that the Molpro interface does not save the dipole moment integrals, so it is not possible to calculate transition moments.

Best regards,
Mihaly Kallay
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