Subject: cat+an=salt reaction energies

From: Patrik Johansson <[email-masked]>
Date: Thu, 27 Jun 2002 14:12:06 +0200

Dear CCLers

I'm thinking of making calculations of the reaction energies
(dE, dH, dG) for reactions of the type:

Cat+ + An- <=> CatAn

Cat+ will mainly be Li+.

As it comes to choices of methods I'm not so clear on what is the
preferred method:

1. Can G2/G3 type calculations be used? Should I then use ghost atoms to
avoid BSSE (i.e. can G2/G3 use ghost atoms)?
2. Any other methods of preference? So far I've only used HF and B3LYP
methods due to the sizes of the anions, but if significant improvements
can be made with other methods...
3. Preferred basis sets?

Any suggestions or pointers to relevant work much appreciated.

best regards

/Patrik
-- 

Patrik Johansson ([email-masked])
Scientist @ Materials Physics Group
Chalmers University of Technology
412 96 Goteborg SWEDEN                  NEW!!!
http://fy.chalmers.se/mf/Computer.html
http://fy.chalmers.se/~jpatrik/