Subject: CCL: PCM optimisation with G03

From: Pierre Archirel <pierre.archirel %x% lcp.u-psud.fr>
Date: Mon, 25 Apr 2005 10:26:51 +0200

Dear collegue,
The B version of Gaussian 03 has a bug in the energy gradients
of the PCM method, if core pseudo potentials are used, with d components
and higher. This bug is fixed in the C version.
This implies that the B version cannot optimise geometries of molecules 
in solution,
if they contain heavy metals and if you absolutely need a core pseudo 
for them.
Is it your case?
Bes wishes,
PA.

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 Pierre Archirel
 Groupe de Chimie Thiorique
 Laboratoire de Chimie Physique      Tel: 01 69 15 63 86
 Bat 349                             Fax: 01 69 15 61 88
 91405 Orsay Cedex
 France                   pierre.archirel %x% lcp.u-psud.fr
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