× 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

More
10 months 1 week ago #727 by rolik
Dear User,
thank you for your feedback!

The lack of beta electrons caused the problem.

To fix this issue, please, download the corrected ovirt.f and uccsd.f from the downloading area ( mrcc.hu/index.php/download-mrcc/category/5-mrcc-patches ) to your mrcc library and compile the mrcc again.

Best wishes, Zoltan Rolik
The following user(s) said Thank You: bkwx97

Please Log in or Create an account to join the conversation.

More
9 months 3 weeks ago #730 by bkwx97
So I'm getting asinine SCF + CCSDT ROHF results. PVQZ was not converging so I added a damping factor. Instead the SCF converges to some strange result. I'm attaching the input, output for ROHF-CCSDT/PVQZ as well as the PVTZ output.
Attachments:

Please Log in or Create an account to join the conversation.

More
9 months 2 weeks ago #731 by kallay
The SCF you are getting is really strange, but I cannot reproduce it. I am getting -997.2126543097831473 using the last public version. It might be a compiler problem. You should use the precompiled version of program scf.

Best regards,
Mihaly Kallay

Please Log in or Create an account to join the conversation.

More
9 months 2 weeks ago #732 by bkwx97
Kallay

The Vanadium issue with the binary is what started this (see a few posts back) I switched over to a compiled version to use the patch created by Zoltan.

I compiled with Intel 2015. I have the 2019 intel compiler available. I'll try that.

Please Log in or Create an account to join the conversation.

More
9 months 2 weeks ago #733 by kallay
Use the precompiled scf executable together with the ovirt and uccsd you compiled. That will resolve both problems.

Best regards,
Mihaly Kallay

Please Log in or Create an account to join the conversation.

More
9 months 2 weeks ago #734 by bkwx97
Also if I'm using scftype=uhf what is the default option for rohftype for CCSD(T), CCSDT(Q) etc.?

Please Log in or Create an account to join the conversation.

Time to create page: 0.027 seconds
Powered by Kunena Forum