[molpro-user] Bader's atoms in molecule analysis with molpro?

Tatiana Korona tania at tiger.chem.uw.edu.pl
Fri May 18 19:26:14 BST 2012


You can save densities in the CUBE format (see 
http://www.molpro.net/info/current/doc/manual/node464.html) and use the 
resulting file in e.g. Gabedit to make the AIM analysis.

Best wishes,


On Fri, 18 May 2012, Lorenzo Lodi wrote:

> Hello,
> is it at all possible to tell molpro to output the electron density
> (such as the cubegen keyword in Gaussian) in order to do a AIM analysis?
> Lorenzo
> _______________________________________________
> Molpro-user mailing list
> Molpro-user at molpro.net
> http://www.molpro.net/mailman/listinfo/molpro-user

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND

`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)

More information about the Molpro-user mailing list