Subject: Gallium and Indium calculations

From: David Giesen <[email-masked]>
Date: Fri, 14 May 1999 15:42:08 -0400

I'm sorry for the bandwidth of the non-contributing type, but I would
appreciate hearing experiences from anyone who has run calculations on
Ga(III) or In(III) complexes with organic ligands.  Particularly, what
basis sets/levels of theory/ECP's did you find useful?  A search of the
CCL archives and and ACS journals through their website turned up
nothing of interest, perhaps due to incompetent searching on my part...

Plain old HF and B3LYP/3-21g* and PM3(tm) calculations gave non-useful
results, and before I slide down the slope of simply ramping up the
level of calculation on reasonably large systems until I get something I
like, I'd like the input of more experienced users in the field.

As usual, I'll be thrilled to advertise your research to the list if you
reply usefully...

Dave Giesen

-- 
Dr. David J. Giesen
Eastman Kodak Company                           [email-masked]
2/83/RL MC 02216                                (ph) 1-716-58(8-0480)
Rochester, NY 14650                             (fax)1-716-722-2327