From owner-chemistry@ccl.net Thu Nov 17 10:40:01 2005
From: "luis simon luissimonrubio- -hotmail.com" <owner-chemistry/a\server.ccl.net>
To: CCL
Subject: CCL:G: Problem with solvatation methods (CPCM and PCM) in Gaussian 03
Message-Id: <-29988-051117095327-27014-u/JqU7wOnvd/VKuOXwe3Bw/a\server.ccl.net>
X-Original-From: "luis simon" <luissimonrubio+*+hotmail.com>
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Date: Thu, 17 Nov 2005 15:05:51 +0100
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Sent to CCL by: "luis simon" [luissimonrubio^^^hotmail.com]
I had the same problem. Try the following: scfr (solvent=-the solvent that
you want to use-, read, pcm -or cpcm-)
and after the molecule coordinates, leave one blank line and write the
following: RADII=UAKS or RADII=UFF.
The problem is related with the way that it is used to generate the cavity.
Probably one H atom is located far from any of the heavy atoms, and UA0 does
not generate a cavity for H atoms (I think so, but surely someone will give
you a more detailed information in ccl) but enclosed H atoms in the cavity
of heavy atoms. Both UAKS (recommended for cpcm) and UFF requires more
calculation time than UA0, but they will hopefully allow you to obtain the
results.

If you came from G98, you had never find this problem. I think that defaults
of PCM and CPCM have changed between G98 and G03.

I hope it helps.


Luis Simón.


----- Original Message -----
> From: "iÿfffff1igo garcia yoldi garciayoldi:+:yahoo.co.uk"
<owner-chemistry{:}ccl.net>
To: "Simón, Luis Manuel " <luissimonrubio{:}hotmail.com>
Sent: Thursday, November 17, 2005 2:30 PM
Subject: CCL:G: Problem with solvatation methods (CPCM and PCM) in Gaussian
03


> 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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