Multiwfn forum

dglossman53

Member

Registered: 2024-11-27

Posts: 1

About the calculation of the analytical hardness using Multiwfn

Dear Tian Lu,

Is it possible to calculate the analytical hardness of a molecule or an ion as defined in the following papers using Multiwfn?

Journal of  Chemical Theory and Computation 20 (2024) 1169-1184

Journal of  Physical Chemistry Letters 15 (2034) 11259-11267

Thanks in advance. Best regards,

Dr. Daniel Glossman-Mitnik

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,014

Website

Re: About the calculation of the analytical hardness using Multiwfn

Dear Dr. Daniel Glossman-Mitnik,

Currently Multiwfn can only calculate hardness in terms of finite difference.

Best regards,

Tian Lu