Multiwfn forum

michaelp

Member

Registered: 2018-02-06

Posts: 21

IQA analysis?

Hello,

I was wondering if you are planning to include the method of interacting quantum atoms. It seems to be very useful to get quantitative data on e.g. covalency of a bond.

Best wishes,
Michael

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: IQA analysis?

Dear Michael,

Sorry, currently I don't have a clear plan to support this method. Two reasons:
(1) This method is extremely time-consuming, thus it can only be employed to quite small system
(2) In my persion viewpoint, in fact very limited chemically meaningful information could be gained via this analysis, this method is not as valuable as it seems. The energy variation between an atom in its isolated status and in molecule status is quite important, however IQA doesn't provide an insight into this part.

Best,

Tian