<![CDATA[Multiwfn forum / perform NCI just for intermolecular interactions using multiwfn]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?id=550 Sat, 28 Aug 2021 16:27:59 +0000 FluxBB <![CDATA[Re: perform NCI just for intermolecular interactions using multiwfn]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1944#p1944 It is strongly suggested to use IGM (independent gradient model) or IGMH (IGM based on Hirshfeld partition), in these analyses you can only visualize interactions between two or more specific fragments, and hence isosurfaces corresponding to intramolecular interactions can be completely avoided. See Section 3.23.5 and Section 3.23.6 for introduction of IGM and IGMH, respectively. Also see Section 4.20.10 and Section 4.20.11 for their examples.

IGMH has evidently better graphical effect than IGM and it is dependent of wavefunction (like NCI), while IGM is cheaper and only requires structure information (like promolecular NCI).

]]> Sat, 28 Aug 2021 16:27:59 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1944#p1944 <![CDATA[perform NCI just for intermolecular interactions using multiwfn]]> http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1943#p1943 Hi

I am trying to perform the NCI for some molecules. but in the final image become too crowded. Is it possible to clean the image from the intramolecular surfaces?

]]> Sat, 28 Aug 2021 12:51:46 +0000 http://www.shanxitv.org/wfnbbs/viewtopic.php?pid=1943#p1943 久久精品国产99久久香蕉