Multiwfn forum / IQA analysis over a non-stationary point

Re: IQA analysis over a non-stationary point

dummy@example.com (saeed_E) — Wed, 05 Jun 2024 16:54:23 +0000

Dear Tian,

Thank you very very much, my nice friend.

Sincerely,
Saeed

Re: IQA analysis over a non-stationary point

dummy@example.com (sobereva) — Wed, 05 Jun 2024 06:31:22 +0000

Dear Saeed,

In principle IQA is applicable to any geometry.

Best,

Tian

IQA analysis over a non-stationary point

dummy@example.com (saeed_E) — Tue, 04 Jun 2024 19:04:00 +0000

Dear Tian,
If possible, please let me know are we allowed to perform IQA analysis for a given geometry (as a non-stationary point) along an IRC profile? Indeed, are we allowed to decompose interaction energy between two fragments using IQA shceme over the IRC profile where structures are not stationary point (fully optimized geometries)?

Sincerely yours,
Saeed