<![CDATA[Multiwfn forum / dipole moment from CUBE/WFN file]]> - //www.umsyar.com/wfnbbs/viewtopic.php?id=274 Thu, 06 Feb 2020 18:23:11 +0000 FluxBB <![CDATA[Re: dipole moment from CUBE/WFN file]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=851#p851 Hi,

It is in principle impossible. Electric dipole moment can be calculated based on .wfn file or .cube file recording electron density of a system.
Based on cube file of difference density, you can only calculate difference in dipole moment between these two systems.

Best regards,

Tian

]]> Thu, 06 Feb 2020 18:23:11 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=851#p851 <![CDATA[dipole moment from CUBE/WFN file]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=850#p850 Hi, I would like to compute dipole moment from a difference density (computed from two cube or wfn files). Is it possible?
Thanks,
Michal Krompiec
Merck KGaA & U Southampton

]]> Thu, 06 Feb 2020 13:37:28 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=850#p850