CCL:G: PCM error termination Gaussian03
- From: "Liu Tao" <liutao_jlu[]126.com>
- Subject: CCL:G: PCM error termination Gaussian03
- 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