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Re: Short question on DFT_c term of sobEDA

dummy@example.com (saeed_E) — Fri, 22 Dec 2023 03:34:19 +0000

Dear Tian,
Too many thanks, my nice friend.

Sincerely,
Saeed

Re: Short question on DFT_c term of sobEDA

dummy@example.com (sobereva) — Thu, 21 Dec 2023 20:23:41 +0000

Dear Saeed,

DFT_c represents Coulomb correlation effect on interaction energy. For well-separated fragments, it corresponds to interfragment dispersion interaction, while when the overlap of electron density between fragments is evident, DFT_c term doesn't have an easily understandable interpretation.

Best,

Tian

Short question on DFT_c term of sobEDA

dummy@example.com (saeed_E) — Wed, 20 Dec 2023 19:47:19 +0000

Dear Tian,
While all terms in the sobEDA/W analysis have a quite clear meaning (definition), please let me know how DFT correlation (DFT_c) term should be interpreted in an evident and understandable manner? Why this term is important and how its specific effect should be explained in a given inter-fragment interaction?

Sincerely,
Saeed