CCL:G: Problem with solvatation methods (CPCM and PCM) in Gaussian 03
- From: iÿfffff1igo garcia yoldi
<garciayoldi_-_yahoo.co.uk>
- Subject: CCL:G: Problem with solvatation methods (CPCM and PCM) in
Gaussian 03
- Date: Thu, 17 Nov 2005 12:26:29 +0000 (GMT)
Sent to CCL by: =?iso-8859-1?q?i=FFfffff1igo=20garcia=20yoldi?=
[garciayoldi]-[yahoo.co.uk]
Hi list.
I am trying to calculate an electronic espectrum with
solvatation (CPCM and PCM) in Dichloromethane using
gaussian 03 but I have found this error message in
both solvatation models:
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= 20.
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= 87 is engulfed by JSph= 92 but Ae(
87) is not yet zero!
Error termination via Lnk1e in
/prod/G03/g03c2/l301.exe at Mon Nov 14 17:12:12 2005.
Job cpu time: 0 days 0 hours 0 minutes 1.3
seconds.
File lengths (MBytes): RWF= 13 Int= 0 D2E=
0 Chk= 1 Scr=
I think there is some problem generating the cavity
but I don`t know how to resolve it. Any idea?
Thanks in advance.
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