From owner-chemistry@ccl.net Sun Feb 26 04:12:00 2006
From: "Anthony J. H. M. Meijer a.meijer _ sheffield.ac.uk" <owner-chemistry],[server.ccl.net>
To: CCL
Subject: CCL:G: problem with PCM in g03
Message-Id: <-31005-060225222151-12841-kdOibE7B+4aZZ2b5t0su8w],[server.ccl.net>
X-Original-From: "Anthony J. H. M. Meijer" <a.meijer _ sheffield.ac.uk>
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Date: Sat, 25 Feb 2006 19:18:59 +0000
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Sent to CCL by: "Anthony J. H. M. Meijer" [a.meijer/a\sheffield.ac.uk]
On Saturday 25 February 2006 17:52, Mariusz Radon mariusz.radon%a%gmail.com 
wrote:
> Sent to CCL by: "Mariusz Radon" [mariusz.radon]_[gmail.com]
> ------=_Part_12633_28785460.1140889404731
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> Dear CCLers,
>
> I'm trying to use PCM model in g03. My input is as follows
>
> #P B3LYP/Gen UHF SCF=3D(Fermi,Sleazy) SCRF(PCM,Solvent=3DH2O) Guess=3DRead
> Integral(Grid=3DSG1)
> #P GFINPUT IOP(6/7=3D3) Symmetry(PG=3DCs,Follow) Opt(loose)
>
> (this is rough optimisation in water). Although 2 times SCF(SCRF) has
> converged and 2 steps of geometry optimisation has been done I got the
> following error in the 3rd step:
>
>  Polarizable Continuum Model (PCM)
>  =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
> =3D=3D=3D=3D=3D=3D=3D=3D=3D
>  Model                : PCM.
>  Atomic radii         : UA0 (Simple United Atom Topological Model).
>  Polarization charges : Total charges.
>  Charge compensation  : None.
>  Solution method      : Matrix inversion.
>  Cavity               : GePol (RMin=3D0.200 OFac=3D0.890).
>                         Default sphere list used, NSphG=3D   27.
>                         Tesserae with average area of 0.200 Ang**2.
>  1st derivatives      : Analytical V*U(x)*V algorithm (CHGder, D1EAlg=3D0).
>                         Cavity 1st derivative terms included.
>  Solvent              : Water, Eps=3D  78.390000.
> 
> --------------------------------------------------------------------------=
> ----
>  Using symmetry in molecular cavity generation.
>  AdVTs1: ISph=3D  281 is engulfed by JSph=3D  284 but Ae(  281) is not yet
> = zero!
>  Error termination via Lnk1e in /usr/local/g03/l301.exe at Thu Feb 23
> 23:54:12 2006.
>  Job cpu time:  0 days  7 hours  6 minutes 27.8 seconds.
>  File lengths (MBytes):  RWF=3D    674 Int=3D      0 D2E=3D      0 Chk=3D 
> = 23
> Scr=3D      1
>
> The same story is with other solvents I've tried (THF, Chlorobenzene), but
> the error occurs earlier (in 2nd and 1st step respectively). What may be
> th= e
> reason? I've no idea what is wrong, particularly that the last geometry
> doesn't seem to be spoiled in any way, moreover SCF(SCRF) can be done at
> this geometry without any error.
>
> Thanks in advance.
>
> Best wishes,
> Mariusz
>
> --

Hi,

I've had a similar problem in the past, which disappeared if I switched off 
symmetry using the NOSYMM option in the route section.

Hope this helps,

Anthony Meijer


-- 
-------------------------------------------------
Dr. Anthony J. H. M. Meijer   
Dept. of Chemistry, Room G8a  
University of Sheffield
Sheffield S3 7HF
United Kingdom

Email: a.meijer|-|sheffield.ac.uk
WWW: meijer.group.shef.ac.uk
Tel:+44-114-222-9482
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