deficiencies in semi-empirical methods
Hello netters,
I am hoping that some of you can help me out. I am trying to find
specific references describing in detail deficiencies in semi-empirical
methods as well as attempts and/or successful improvements.
Here is a list of topics which I am trying to find out about:
1) The use of different parameterization schemes for specific molecules
or classes of molecules to treat different properties
(e.g. excitation energies, ionization potentials,
heats of atomization/formation, etc.)
2) Specific examples of calculations demonstrating where semi-empirical
methods fail but ab initio methods succeed (and vice versa).
3) Ab Initio calculations of semi-empirical parameters.
(and/or)
Models which explicitly describe how correlation contributions enter
into the semi-empirical parameters.
4) Inclusion of Rydberg orbitals, d orbitals, etc. into
semi-empirical valence spaces.
I realize that there are a lot of works which describe new and improved
methods (I would be very happy to read any of these sent my way).
What I am particular looking for, again, however, are documented
examples detailing the deficiencies of semi-empirical methods.
I will summarize the information I receive and provide it via email
to any interested parties.
Thank you very much in advance:)
Charles H. Martin
The University of Chicago
Department of Chemistry and the James Franck Institute
chm6 "-at-" quads.uchicago.edu