Multiwfn forum / Is there a method in Multiwfn to calculate φS Descriptor

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

dummy@example.com (krjt) — Fri, 18 Feb 2022 06:12:40 +0000

I understand. Thank you very much.

Justin

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

dummy@example.com (sobereva) — Fri, 18 Feb 2022 05:52:03 +0000

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

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

dummy@example.com (krjt) — Fri, 18 Feb 2022 05:41:12 +0000

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

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

dummy@example.com (sobereva) — Fri, 18 Feb 2022 02:25:19 +0000

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

Is there a method in Multiwfn to calculate φS Descriptor

dummy@example.com (krjt) — Thu, 17 Feb 2022 13:02:57 +0000

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