Subject: SCIPCM problems with transition metals compounds

From: Jorge Gancheff <[email-masked]>
Date: Tue, 11 Dec 2001 14:25:31 -0300 (GRNLNDST)

Dear CCLers:

I´m trying to do an optimization and frequency calculation on 
dioxocomplexes of Re(V) with amines as ligands with the SCIPCM
(b3lyp/pseudopotential level of calculation) methodology (solvent=water),
using Gaussian 98 and an integration grid 99302.

The Gaussian package aborted the calculation giving this message:

 Cycle   2  Pass 1  IDiag 1:
 Compute SCI-PCM surface.
 WARNING!  Serious error in surface integrals.
 It is probable that some of the solute is outside the cavity and/or parts
 of the cavity 
 surface cannot be reached from the origin.
 Try more integration points or a different set of  integration origins.
 Surface Problems in SciFoc.

Does anyone know any solution?

Thanks,

Jorge 

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