Multiwfn forum

saeed_E

Member

Registered: 2019-12-21

Posts: 244

IQA analysis over a non-stationary point

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: IQA analysis over a non-stationary point

Dear Saeed,

In principle IQA is applicable to any geometry.

Best,

Tian

saeed_E

Member

Registered: 2019-12-21

Posts: 244

Re: IQA analysis over a non-stationary point

Dear Tian,

Thank you very very much, my nice friend.

Sincerely,
Saeed