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2-particle density matrix for ccsd(t) calculation

  • prasanta13
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1 year 2 months ago - 1 year 2 months 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: 1 year 2 months ago by prasanta13.

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  • kallay
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1 year 2 months 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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1 year 2 months ago - 1 year 2 months 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: 1 year 2 months ago by prasanta13.

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  • nagypeter
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1 year 2 months 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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  • prasanta13
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3 weeks 5 days ago #1496 by prasanta13
Replied by prasanta13 on topic 2-particle density matrix for ccsd(t) calculation
Dear Dr. Nagy and Prof. Kallay,
I am extremely sorry for this late reply. I can use CCSD 2RDMs for our research in Quantum Chemical Topology. Could you please tell me the input file for that calculation? Also what are the basis (MO I guess) of the 2RDM?

Thank you very much for your kind responses and helps,
Prasanta

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  • kallay
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3 weeks 4 days ago #1497 by kallay
Dear Prasanta,
You need calc=CCSD and dens=2 in the input file. The densities are stored in file CCDENSITIES in MO basis.
 

Best regards,
Mihaly Kallay
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