<![CDATA[Multiwfn forum / About the calculation of the analytical hardness using Multiwfn]]> - //www.umsyar.com/wfnbbs/viewtopic.php?id=1560 Thu, 28 Nov 2024 03:17:16 +0000 FluxBB <![CDATA[Re: About the calculation of the analytical hardness using Multiwfn]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=4726#p4726 Dear Dr. Daniel Glossman-Mitnik,

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

Best regards,

Tian Lu

]]> Thu, 28 Nov 2024 03:17:16 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=4726#p4726 <![CDATA[About the calculation of the analytical hardness using Multiwfn]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=4724#p4724 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

]]> Wed, 27 Nov 2024 21:17:56 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=4724#p4724