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Multi-reference CC example input

  • Yuan_Liu
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8 years 11 months ago #323 by Yuan_Liu
Multi-reference CC example input was created by Yuan_Liu
Hi all,

Does anybody have an example input file for multi-reference CC approach? I cannot find one in the MTEST file. Thanks!

Yuan

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  • kallay
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8 years 11 months ago #324 by kallay
Replied by kallay on topic Multi-reference CC example input
Dear Yuan,
You will find sample inputs at
www.mrcc.hu/index.php/forum/users-corner...tireference-input#41
Best regards,
Mihaly Kallay
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8 years 11 months ago #325 by Yuan_Liu
Replied by Yuan_Liu on topic Multi-reference CC example input
Dear Kallay,
Thanks for the example input file. It works.

Follow the example, I'm using Molpro to invoke MRCC to do MRCCSD calculation on CH3CN neutral ground state. While the MRCCSD energy given by the program is NAN, and in the CC iteration, the program also give energy of NAN. Please see the attachment for the output file.

I don't know what is the problem here. The memory is sufficient, and I also did MRCCSD calculation on other simple molecule like HCN, which doesn't seem to have this problem.
Attachments:

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8 years 11 months ago #326 by kallay
Replied by kallay on topic Multi-reference CC example input
Dear Yuan,
Unfortunately I cannot reproduce the problem, but I think that something is fundamentally wrong with your calculation. Something very strange happened, e.g., mrcc was executed in more than one copies in the same directory.
Best regards,
Mihaly Kallay

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