From owner-chemistry@ccl.net Mon Feb 27 20:42:00 2006
From: "Liu Tao liutao_jlu%a%126.com" <owner-chemistry-#-server.ccl.net>
To: CCL
Subject: CCL:G: PCM error termination Gaussian03
Message-Id: <-31026-060227194338-13632-MVFOKb8Oy3pReD8PnUyFOA-#-server.ccl.net>
X-Original-From: "Liu  Tao" <liutao_jlu[]126.com>
Date: Mon, 27 Feb 2006 19:43:35 -0500


Sent to CCL by: "Liu  Tao" [liutao_jlu|-|126.com]
I do geometry optimizations on ~60 atom systems using B3LYP hybrid
functionals on the lanl2dz basis set. I do gas phase optimizations without any problem, but when it comes to SCRF solvation (pcm), my jobs often
crash, with error messages like:


 Polarizable Continuum Model (PCM)
 =================================
 Model                : PCM.
 Atomic radii         : UA0 (Simple United Atom Topological Model).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity               : GePol (RMin=0.200 OFac=0.890).
                        Default sphere list used, NSphG=   31.
                        Tesserae with average area of 0.200 Ang**2.
 Solvent              : Dichloromethane, Eps     =   8.930000
                               Eps(inf)=   2.020000
                               RSolv   =   2.270000 Ang.
 ------------------------------------------------------------------------------
 Using symmetry in molecular cavity generation.
 AdVTs1: ISph=  196 is engulfed by JSph=  201 but Ae(  196) is not yet zero!
 Error termination via Lnk1e in /usr/people/g03c02/g03/l301.exe at Mon Feb 27 13:13:44 2006.

What does this means?...How to get around it?

Could you kindly help me to solve the problem?
Many thanks!

  Tao Liu
liutao_jlu-*-126.com