<![CDATA[Multiwfn forum / dipole moment from CUBE/WFN file]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=274 The most recent posts in dipole moment from CUBE/WFN file. 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

 dummy@example.com (sobereva) 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

 dummy@example.com (mkrompiec) Thu, 06 Feb 2020 13:37:28 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=850#p850
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