<![CDATA[Multiwfn forum / DDEC-6 charges]]> http://sobereva.com/wfnbbs/viewtopic.php?id=483 Sat, 03 Apr 2021 08:35:39 +0000 FluxBB <![CDATA[Re: DDEC-6 charges]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=1736#p1736 This method has not been included into TODO list yet...
Hirshfeld-I and CM5 in Multiwfn work reasonably for periodic systems, and for obtaining atom charges at solid surface, I would like to recommend REPEAT charge in CP2K.

]]> Sat, 03 Apr 2021 08:35:39 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=1736#p1736 <![CDATA[DDEC-6 charges]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=1734#p1734 Dear Tian,

within the many approaches for calculating partial charges, for 3D systems the so calles DDEC charge decomposition
analysis is becoming more and more popular. https://sourceforge.net/projects/ddec/
Is this method under consideration for Multiwfn, too ?

With kind regards, Dirk

]]> Sat, 03 Apr 2021 08:11:43 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=1734#p1734