Author Topic: Projection of Charge on Elektrondensity  (Read 5284 times)

slackenerny

  • Jr. Member
  • **
  • Posts: 12
  • Karma: +0/-0
Projection of Charge on Elektrondensity
« on: July 10, 2008, 11:48:03 am »
I'm looking for something as shown on this picture (right side of course... *g*)


A projection of the (Mulliken/Natural) charges on the electron density. What program can do that, and how do I get my TM results into this program?

Best wishes!

mpjohans

  • Full Member
  • ***
  • Posts: 26
  • Karma: +0/-0
    • .
Re: Projection of Charge on Elektrondensity
« Reply #1 on: July 10, 2008, 02:54:45 pm »
Hello!

I think the picture shows the electrostatic potential at some specified isosurface of electron density. There's probably several programs that can plot that, but at least gOpenMol does the job nicely. You need .plt files for both the total density and the ESP, which you can get with the $pointval keyword. There's a short walk-through for doing this at:
  http://organ.chem.elte.hu/~Gaussian/G_home/www.gaussian.com/show/epotgombeg001.htm

gOpenMol can be found here:
  http://www.csc.fi/english/pages/g0penMol

Have a nice day,
    Mikael J.
    http://www.iki.fi/~mpjohans/

uwe

  • Global Moderator
  • Sr. Member
  • *****
  • Posts: 458
  • Karma: +0/-0
Re: Projection of Charge on Elektrondensity
« Reply #2 on: July 10, 2008, 03:46:50 pm »
Hi,

the picture on the COSMOlogic web site has been created with the OpenGL viewer of COSMOtherm http://www.cosmologic.de/ChemicalEngineering/cosmotherm.html and visualizes the screening charge density on the molecular COSMO surface.

The same OpenGL viewer for orbitals, densities, electrostatic potentials, vector fields, etc. will be part of TmoleX 2.
In the meantime I would also recommend gOpenMol like Mikael.

Turbomole 5.10 can also print cub files, so also other programs like VMD can be used.

Uwe