From owner-chemistry@ccl.net Mon Feb 27 07:22:01 2006 From: "Mariusz Radon mariusz.radon#%#gmail.com" To: CCL Subject: CCL:G: problem with PCM in g03 Message-Id: <-31012-060227071219-30249-ntk3ZLaJCaLFDVX5zajMBA::server.ccl.net> X-Original-From: "Mariusz Radon" Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Mon, 27 Feb 2006 13:12:14 +0100 MIME-Version: 1.0 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 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> > > >