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2-particle density matrix for ccsd(t) calculation

  • prasanta13
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11 months 1 week ago - 11 months 1 week ago #1417 by prasanta13
Hello everyone,
I want to obtain the 2-particle density matrix from ccsd(t) calculation. Can it be performed with MRCC?
I am hopeful that the 'dens' keyword calculates the 2pdm, but it doesn't say anything about saving it to a file. So, to my guess, it uses the 2pdm internally.
Thanks,
Prasanta
Last edit: 11 months 1 week ago by prasanta13.

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  • kallay
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11 months 1 week ago #1418 by kallay
Dear Prasanta,
Unfortunately, CCSD(T) 2-particle density matrices are currently not available.
Otherwise, 2-particle CC densities are stored in file CCDENSITIES in human-readable format.

Best regards,
Mihaly Kallay
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  • prasanta13
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11 months 1 week ago - 11 months 1 week ago #1419 by prasanta13
Replied by prasanta13 on topic 2-particle density matrix for ccsd(t) calculation
Thank You very much, Prof. Kallay, for your quick reply.
Since you are experienced in this QC community, can you suggest any other program that can do that? I am looking everywhere without any answer.

Thank you very much
Prasanta
Last edit: 11 months 1 week ago by prasanta13.

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  • nagypeter
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11 months 1 week ago #1420 by nagypeter
Dear Prasanta,

as noted by Prof. Kállay, the CCSD or CCSDT 2-RDMs are available in MRCC. Are those not sufficient?

If not, could you explain to us for what purpose do you need the CCSD(T) 2-RDM? As it is unusual that one needs the 2-RDM and not the 2 electron observable properties obtained with the 2-RDM, e.g., nuclear gradient.

Best regards,
Peter

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