Multiwfn forum

Avni

Member

Registered: 2019-11-29

Posts: 1

How to calculate bond covalency between a thiol and gold cluster ?

Can you please guide me on how to calculate bond covalency between the gold cluster and hexanethiol using Gaussian 16 and Orca ?
Is this possible using QTAIM analysis? What is the procedure?

Thank you in advance.

Last edited by Avni (2019-11-29 22:18:13)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: How to calculate bond covalency between a thiol and gold cluster ?

Multiwfn is able to easily perform QTAIM topology analysis based on .wfn/.molden file generated by ORCA or based on .wfn/.wfx/.fch file generated by Gaussian. If you do not know how to generate these files, please check beginning of Chapter 4 of Multiwfn manual. If you don't know how to do QTAIM topology analysis by Multiwfn, please follow examples in Section 4.2 of Multiwfn manual.

In the QTAIM framework, there are several criterions that can judge covalency of a bond, all of them are collectively mentioned in Section 4.A.11 of Multiwfn manual.