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  • the way mrcc was invoked
  • the way build.mrcc was invoked
  • the output of build.mrcc
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interface to Dirac

  • kallay
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  • Mihaly Kallay
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1 year 10 months ago #1300 by kallay
Replied by kallay on topic interface to Dirac
I think the problem is that your system has infinite symmetry, but mrcc can only use Abelian symmetry. You should set an Abelian group as computational point group in the Dirac input.
Best regards,
Mihaly Kallay

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  • kipeters
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1 year 10 months ago #1301 by kipeters
Replied by kipeters on topic interface to Dirac
I had read that in the manual, but I thought I was good to go since my Dirac input was generated for a 4c-CCSD(T) calculation which can only use Abelian groups. In addition, the symmetry detection reports:

Full group is: D(oo,h)
Represented as: D2h

I'll play some more with it though.

best regards, -Kirk

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1 year 10 months ago - 1 year 10 months ago #1302 by kipeters
Replied by kipeters on topic interface to Dirac
Well I thought that was going to do it. I certainly lost my atomic symmetry, which actually made my CCSD much more multireference which probably kills this whole idea anyway. But I tried the interface anyway and unfortunately it still doesn't seem right. The 10 electrons is correct, but it makes them all alpha rather than giving a closed shell case. Output from mrcc is attached. 

File Attachment:

File Name: mrcc.out_2...2-28.txt
File Size:10 KB
Last edit: 1 year 10 months ago by kipeters.

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1 year 10 months ago #1303 by kallay
Replied by kallay on topic interface to Dirac
The number of the alpha/beta electrons is printed out incorrectly, but it is just a technical issue. It is a closed-shell calculation with 5-5 alpha and beta electrons.
Best regards,
Mihaly Kallay

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1 year 10 months ago #1304 by kipeters
Replied by kipeters on topic interface to Dirac
ok, thanks for the clarification!

best regards,

-Kirk

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