Multiwfn forum / A question regarding AIM analysis

Re: A question regarding AIM analysis

dummy@example.com (saeed_E) — Mon, 27 Feb 2023 09:51:34 +0000

Dear Tian,

Too many thanks for your highly valuable and informative comments, my nice friend.

Sincerely,
Saeed

Re: A question regarding AIM analysis

dummy@example.com (sobereva) — Mon, 27 Feb 2023 06:06:16 +0000

Dear Saeed,

If a BCP can be found, then a bond path can always be generated, due to mathematical reason (this likes the fact that if TS can be located, in principle one can always generate IRC).
Presence of BCP (equivalent to presence of bond path) doesn't imply there must be a bonding interaction (or even prominent weak interaction).

Best,

Tian

A question regarding AIM analysis

dummy@example.com (saeed_E) — Sun, 26 Feb 2023 23:17:00 +0000

Dear Tian,
Within an AIM analysis if and only if a bond path is recognized between two interacting atom, then, one can conclude that these two atoms are bound while finding just a BCP does not guarantee their binding. In other words, a BCP may be found between two atoms A and B but they are not connected with a bond path; thus, they are not bonded (but due to presence a BCP between inter-nuclei distance, they somewhat interact together).

Please let me know I am right or wrong, my nice friend.

Sincerely yours,
Saeed