Multiwfn forum

saeed_E

Member

Registered: 2019-12-21

Posts: 240

Contribution of two interacting atoms in the corresponding QTAIM BCP

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,777

Website

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

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

saeed_E

Member

Registered: 2019-12-21

Posts: 240

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

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