[molpro-user] Sapt Calculation for Open-Shell Systems

[Tatiana Korona]

There is no open-shell sapt in molpro. An open-shell sapt for high-spin monomers 
is available within sapt2008.1, see 
http://www.physics.udel.edu/~szalewic/SAPT/news.html You should however first 
look at the papers describing this method and see if it is an appropriate method 
for your case (e.g. what accuracy you plan to achieve). In general, sapt for 
open-shell monomers is much less black-box than sapt for closed-shell monomers.

Tatiana

On Sat, 13 Aug 2011, Ghazal Mashhadiagha wrote:

> Hi Every one
I’m trying to do sapt calculation
for my system, but my system is open shell, any one has any solution for this
work?

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


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                                        Edward John Phelps (1822-1900)