Multiwfn forum / Contribution of two interacting atoms in the corresponding QTAIM BCP

Re: Contribution of two interacting atoms in the corresponding QTAIM BCP

dummy@example.com (saeed_E) — Thu, 02 Dec 2021 09:24:05 +0000

Dear Tian,

Your kind attention to prompt reply with highly valuable and nice comments is extremely appreciated, my nice friend.
I am going to study that part you kindly recommended and I will contact with you if any problem is again encountered.

Sincerely yours,
Saeed

Re: Contribution of two interacting atoms in the corresponding QTAIM BCP

dummy@example.com (sobereva) — Thu, 02 Dec 2021 08:25:24 +0000

Dear Saeed,

AFAIK, atom contribution to BCP is not well-defined. The only possible way may be using source function, see Section "4.17.5 Study source function in AIM basins" in Multiwfn manual for example, but I am not sure if this method can meet you practical aim.

Best regards,

Tian

Contribution of two interacting atoms in the corresponding QTAIM BCP

dummy@example.com (saeed_E) — Thu, 02 Dec 2021 07:10:16 +0000

Dear Tian,
Multiwfn is nicely able to compute contribution of two interacting atoms in the corresponding ELF basin. Indeed, for two atoms X and Y, Multiwfn can determine contribution of each atom in V(X,Y) which is formed due to interaction. There are some cases, particularly in non-covalent interactions, in which V(X,Y) is not formed but a BCP is. I want to know whether Multiwfn can compute contribution of two interacting atoms in their QTAIM BCP. If so, could you please let me know how?

Sincerely,
Saeed