CCL: Isosurface representation of VSCC

 Sent to CCL by: "Tian  Lu" [sobereva-,-sina.com]
 Dear Tobias,
 You can use Multiwfn to calculate grid data of Laplacian of electron density and
 directly visualize its isosurface, see example in Section 4.5.2 of Multiwfn
 manual.
 Furthermore, if you want to obtain better graphical effect, you can export the
 grid data as cube file via corresponding option in post-process menu of
 Multiwfn, then you can use e.g. VMD and ChimeraX to render it as isosurface, as
 illustrated in Section 4.A.14 of Multiwfn manual and this video tutorial: https://youtu.be/vC48iEB8PwI, respectively.
 --------------------------------
 Best regards,
 Dr. Tian Lu
 Beijing Kein Research Center for Natural Sciences, Beijing, P. R. China
 http://www.keinsci.com
 ----- Original Message -----
 > From: "Tobias Kraemer tobias.kraemer]~[mu.ie"
 <owner-chemistry-x-ccl.net>
 To: "Lu, Tian " <sobereva-x-sina.com>
 Subject: CCL: Isosurface representation of VSCC
 Date: 2020-02-14 21:23
 Sent to CCL by: "Tobias Kraemer" [tobias.kraemer*mu.ie]
 Dear all,
 I have a question for those of you with experience in QTAIM analysis, in
 particular the Laplacian topology. I have seen a number of of publications
 that showed isosurface representations of the Valence-Shell Charge
 Concentration (VSCC) regions around a specific atom (in a molecule), nicely
 highlighting bonding (bcc) and lonepair (nbcc) regions. One such example
 can be found in Stalke's paper Organometallics, 2008, 27, 2306. I have been
 playing around with some model systems and the AIMALL software, and whilst
 I was able to figure out how to perform a topological analysis of the
 Laplacian itself, it is not clear to me how to visualise these VSCC regions
 as envelope surfaces. As far as I understand this is not simply a 3D plot
 of the Laplacian (or L(rho) function), but I might be wrong.
 Could anybody give me some advise which programs can do this and how it is
 done? I'd be curious to learn this and appreciate your help.
 Kind regards,
 Tobias