CCL:G: problem with PCM in g03

 Sent to CCL by: "Mariusz Radon" [mariusz.radon]~[gmail.com]
 Hi,
 I really need symmetry in this case, not only to simplify
 calculations, but also to make interpretation easier, so I strongly
 would like to employ it. Anyway, thanks for your advice!
 I stil hope that someone knows how to overcome this bug(?) in g03
 still having explicit symmetry... Any suggestions?
 Thanks in advance,
 Mariusz
 On 2/26/06, Anthony J. H. M. Meijer a.meijer _ sheffield.ac.uk
 <owner-chemistry+*+ccl.net> wrote:
 > 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
 > > Content-Type: text/plain; charset=ISO-8859-1
 > > Content-Transfer-Encoding: quoted-printable
 > > Content-Disposition: inline
 > >
 > > 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!A!sheffield.ac.uk
 > WWW: meijer.group.shef.ac.uk
 > Tel:+44-114-222-9482
 > Fax:+44-114-222-9346
 > PGP:0xB55B90AF (On request or at keyserver)
 > -------------------------------------------------
 > Nothing makes one so vain as being told that one is a sinner.
 > Conscience makes egotists of us all.
 >                 -- Oscar Wilde>
 >
 >
 >