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

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4 years 8 months ago #727 by rolik
Replied by rolik on topic Strange scf convergence between CCSDT and CCSD(T) scf for Iron
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

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  • bkwx97
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4 years 8 months ago #730 by bkwx97
Replied by bkwx97 on topic Strange scf convergence between CCSDT and CCSD(T) scf for Iron
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:

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4 years 8 months ago #731 by kallay
Replied by kallay on topic Strange scf convergence between CCSDT and CCSD(T) scf for Iron
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

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4 years 8 months ago #732 by bkwx97
Replied by bkwx97 on topic Strange scf convergence between CCSDT and CCSD(T) scf for Iron
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.

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4 years 8 months ago #733 by kallay
Replied by kallay on topic Strange scf convergence between CCSDT and CCSD(T) scf for Iron
Use the precompiled scf executable together with the ovirt and uccsd you compiled. That will resolve both problems.
Best regards,
Mihaly Kallay

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4 years 7 months ago #734 by bkwx97
Replied by bkwx97 on topic Strange scf convergence between CCSDT and CCSD(T) scf for Iron
Also if I'm using scftype=uhf what is the default option for rohftype for CCSD(T), CCSDT(Q) etc.?

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