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If you have problems during the execution of MRCC, please attach the output with an adequate description of your case as well as the followings:
This information really helps us during troubleshooting
- the way mrcc was invoked
- the way build.mrcc was invoked
- the output of build.mrcc
- compiler version (for example: ifort -V, gfortran -v)
- blas/lapack versions
- as well as gcc and glibc versions
This information really helps us during troubleshooting
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
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
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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- Mihaly Kallay
11 months 1 week ago #1418
by kallay
Best regards,
Mihaly 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.
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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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
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
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
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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