Subject: CCL: g94 LS coupling

From: "Andrei Kutateladze" <[email-masked]>
Date: Mon, 24 Nov 1997 12:39:07 -0700

Malisa,

    You will have to make some minor changes in link 319 and
recompile it in order to compute soc integrals for heavy
elements.   The effective charges for many elements are
published in a JPC (1995,12764) paper by the Gordon's group.
The use of these charges with Robb's state averaged MCSCF,
however, is not documented (at least, I am not aware of
this).   Since Gordon's charges were optimized for frozen
core MCSCF/3-21g* it is conceivable that there might be a
problem, although personally I do not believe so.  (The
charges which are included in G94 are from an older (1992)
Gordon's paper).
    You can certainly use Gamess for your computations, as
it allows you to explicitly specify the effective charges in
your input file.

    Hope this is of help

Andrei Kutateladze
Assistant Professor of Chemistry and Biochemistry
University of Denver
tel (303) 871-2995
fax (303) 871-2254