× 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 :)

Strange scf convergence between CCSDT and CCSD(T) scf for Iron

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9 months 2 weeks ago #735 by kallay
If you use scftype=uhf, the rohftype keyword is not in effect. It only applies to ROHF calculations.

Best regards,
Mihaly Kallay

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8 months 3 weeks ago - 8 months 3 weeks ago #751 by bkwx97
I'm going to take the compiled patches and move them to the binary to see if this fixes the issue but I'm having an issue where MRCC source + the patches is compiled with Intel 2019 is locking onto a higher energy solution with the pvqz basis set. Attached are my files. The energy is .10 hartrees more positive than pvtz. I'm attaching the CCSD(T)/PVQZ job because it only takes a few minutes on even modest hardware.

I compiled with Intel 2019 with the uccsd.f and ovirt.f patches.

further edit: I tested the patched ovirt.f and uccsd.f with the binary and I can reproduce the issue for pvtz vs. pvqz
Attachments:
Last edit: 8 months 3 weeks ago by bkwx97.

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8 months 3 weeks ago #752 by kallay
In this case the best solution is to restart the cc-pVQZ SCF calculation from the cc-pVTZ density. To that end run an SCF with the cc-pVTZ basis, then run the cc-pVQZ calculation setting scfiguess=restart in the input file.

Best regards,
Mihaly Kallay

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8 months 2 weeks ago #754 by bkwx97
Feeding it a guess from PVTZ worked fine.

I have an another issue. For Pt (and Pt di and triatomics) the SCF from MOLPRO and MRCC agree to the 8th decimal place. The CCSD(T) energies disagree by .2 Hartrees or more. If I use molpro as the front end this issue disappears for CCSD. But I would like to use the (Q) methods and MRCC standalone due to this particular computer cluster's memory specifications. Attached is the input file for Pt for MRCC.

MOLPRO SCF: -118.511936492627
MRCC SCF: -118.511936493155
Attachments:

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8 months 2 weeks ago #755 by kallay
I cannot see any problem with the CCSD run.
Could you post the molpro output?

Best regards,
Mihaly Kallay

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8 months 2 weeks ago - 8 months 2 weeks ago #756 by bkwx97
See attached

edit:

Also attached is an MRCC ROHF CCSD(T) computation for Pt titled Ptnew.txt
Attachments:
Last edit: 8 months 2 weeks ago by bkwx97.

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