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Relaxed CCDENSITIES

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2 years 11 months ago #314 by pdem
Relaxed CCDENSITIES was created by pdem
Dear colleagues!
Does anybody know how get RELAXED (but not UNRELAXED as it is described in the MRCC-manual) two-particle (or at least one particle) coupled cluster density matrices
using MRCC program?

Thankful in advance ,

Piotr

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2 years 11 months ago #315 by kallay
Replied by kallay on topic Relaxed CCDENSITIES
Dear Piotr,
If you set dens=2 in the input file, the orbital relaxation contribution is computed, and the corresponding relaxed properties are evaluated. The relaxed densities in the AO basis are stored in fort.15. If you need them, you can print them out from the propcore.f file, search for " read AO-densities" and print arrays dscfaao, dscfbao (one-particle densities) and gaoa, gaob, gaoab (two-particle).

Best regards,
Mihaly Kallay

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2 years 11 months ago #316 by pdem
Replied by pdem on topic Relaxed CCDENSITIES
Thank you very much for your answer.

Now, a new question was appeared. You described how obtain densities in AO basis, while we prefer to get densities in MO basis . Is it possible to do this without any transformation?

Sincerely yours,
Piotr

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2 years 11 months ago #317 by kallay
Replied by kallay on topic Relaxed CCDENSITIES
Then you should print out the g2aa, g2bb, and g2ab arrays before the call of the transf2 subroutine as well as the da and db arrays after the "Create total AO density" comment.

Best regards,
Mihaly Kallay

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2 years 11 months ago #320 by pdem
Replied by pdem on topic Relaxed CCDENSITIES
Dear Mihaly,

thanks a lot for your answer. Really, da and db arrays correspond relaxed one-particle DM. It is very strange, but printed data of g2aa array before the transf2 subroutine are similar to UNRELAXED two-electron density containing in CCDENSITIES file (except of frozen-core contributions). Probably printing should be done in another place of code!? Or real relaxed two-electron DM is not g2aa array!?

With best regards,
Piotr.

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2 years 11 months ago #321 by kallay
Replied by kallay on topic Relaxed CCDENSITIES
Dear Piotr,
Yes, it should only differ in the frozen core contribution.

Best regards,
Mihaly Kallay

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