<![CDATA[Multiwfn forum / Specific basin analysis]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=221 The most recent posts in Specific basin analysis. Fri, 27 Sep 2019 00:57:41 +0000 FluxBB <![CDATA[Re: Specific basin analysis]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=678#p678

The integration of functions like f(r,r') between two basins has not been implemented, sorry. (Such calculation must be extremely expensive and thus should has very limited practical value)

dummy@example.com (sobereva) Fri, 27 Sep 2019 00:57:41 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=678#p678
<![CDATA[Specific basin analysis]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=677#p677

Guys, can i study the interaction between two basins in a molecule? For example, repultion and/or attraction potentials, exchange-correlation energy, between two basins?   
Thank you.

dummy@example.com (vinimart) Thu, 26 Sep 2019 21:43:54 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=677#p677
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