Re: About the calculation of the analytical hardness using Multiwfn

dummy@example.com (sobereva) — Thu, 28 Nov 2024 03:17:16 +0000

Dear Dr. Daniel Glossman-Mitnik,

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

Best regards,

Tian Lu

About the calculation of the analytical hardness using Multiwfn

dummy@example.com (dglossman53) — Wed, 27 Nov 2024 21:17:56 +0000

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