Multiwfn forum

saeed_E

Member

Registered: 2019-12-21

Posts: 237

What does DFT_c refer to?

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?

Finally, in a strong interaction such as chemical bond, is it true to state that the value of dispersion correction (E_dc) term should be reported for the dispersion (E_dis) portion of total interaction energy (delta_E_int)? That is, we are allowed to write:

Delta_E_int= E_els+E_xrep (E_ex+E_rep)+ E_orb+E_DFT_c+E_dis (=E_dc)

In advance, too many thanks for your valuable time and kind attention to provide perfect explanations.

Sincerely,
Saeed

Last edited by saeed_E (2023-12-19 20:58:55)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,763

Website

Re: What does DFT_c refer to?

Dear Saeed,

For chemical bond interaction, and when the DFT functional completely fails to represent dispersion interaction, then E_dc can be regarded as "pure" dispersion interaction. See more discussion in sobEDA original paper, and the instance "3.5. Diamantane−Diamantane" in that paper.

Best regards,

Tian

saeed_E

Member

Registered: 2019-12-21

Posts: 237

Re: What does DFT_c refer to?

Dear Tian,

Thank you very much but I could not understand more than what I currently know!

I also asked about DFT correlation term. My question is again presented as follows. Could you please answer this as well?

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

Last edited by saeed_E (2023-12-20 06:28:48)