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saeed_E

Member

Registered: 2019-12-21

Posts: 157

Short question on DFT_c term of sobEDA

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,631

Website

Re: Short question on DFT_c term of sobEDA

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

saeed_E

Member

Registered: 2019-12-21

Posts: 157

Re: Short question on DFT_c term of sobEDA

Dear Tian,
Too many thanks, my nice friend.

Sincerely,
Saeed