Multiwfn forum

krjt

Member

Registered: 2022-02-17

Posts: 5

Is there a method in Multiwfn to calculate φS Descriptor

Is it possible to calculate patial overlap between detachment and attachment densities (φS Descriptor) as described in J. Chem. Theory Comput. 2014, 10, 3896?3905.

Thanks for the support.

Justin

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Is there a method in Multiwfn to calculate φS Descriptor

You can use Multiwfn to compute Sr and Sm indices defined in my hole-electron analysis theory to study overlap between hole and electron distributions, they are quite useful, see Section 3.21.1 of Multiwfn manual for introduction (shown below) and Section 4.18.1 for example of calculation.

Best regards,

Tian

krjt

Member

Registered: 2022-02-17

Posts: 5

Re: Is there a method in Multiwfn to calculate φS Descriptor

Thank you Prof. Lu Tian for your suggestion. I have been using recently Multiwfn for the calculation of Sr and Sm and related indices.

It appears that you have not included the PhiS index calculation in Multiwfn. It is fine.

Thanks again.

Justin

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Is there a method in Multiwfn to calculate φS Descriptor

I believe Sr and Sm indices are enough for studying overlap, introducing additional descriptor is not necessary.

krjt

Member

Registered: 2022-02-17

Posts: 5

Re: Is there a method in Multiwfn to calculate φS Descriptor

I understand. Thank you very much.

Justin