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2-particle density matrix for ccsd(t) calculation

prasanta13
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5 months 4 weeks ago - 5 months 4 weeks ago #1417 by prasanta13

2-particle density matrix for ccsd(t) calculation was created 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: 5 months 4 weeks ago by prasanta13.

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kallay
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Mihaly Kallay

5 months 4 weeks ago #1418 by kallay

Replied by kallay on topic 2-particle density matrix for ccsd(t) calculation

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

The following user(s) said Thank You: prasanta13

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prasanta13
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5 months 4 weeks ago - 5 months 4 weeks 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: 5 months 4 weeks ago by prasanta13.

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nagypeter
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5 months 4 weeks ago #1420 by nagypeter

Replied by nagypeter on topic 2-particle density matrix for ccsd(t) calculation

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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2-particle density matrix for ccsd(t) calculation

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