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Relaxation of TPDM

2 months 2 weeks ago #1285 by AlekseiAnisimov
Dear developers,
I would still like to clarify the question raised earlier - whether the arrays g2aa, g2bb and g2ab are fully relaxed two-particle density matrices. Indeed, the Vee energy obtained using these matrices does not reproduce those obtained by simple substraction used in prop.f for "Electron repulsion [au]:" string in output. Studying the propcore subroutine, I noticed that in the case of da and db (single-particle density matrix) relaxation from the virtual block is taken into account (under the comment "C Add the solution to the occupied-virtual block of the one-electron density matrix"), but in the case of TPDM this part is absent.
Do I understand correctly that the difference is related to the lack of consideration of the virtual block in the case of TPDM? I will be very glad if you describe how it is possible to add this part, or at least, please, poke my nose into the works where it is described or where I am wrong.
With great respect,

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2 months 2 weeks ago #1286 by kallay
Replied by kallay on topic Relaxation of TPDM
The two-particle density matrix does not include orbital relaxation contribution.
For the one-particle density matrix, see dx.doi.org/10.1063/1.460915 .

Best regards,
Mihaly Kallay

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