From owner-chemistry@ccl.net Sun Feb 26 04:46:00 2006 From: "Mariusz Radon mariusz.radon~!~gmail.com" To: CCL Subject: CCL:G: problem with PCM in g03 Message-Id: <-31006-060225205921-4398-DDDaOu1V847LlGCTcfVRdQ- -server.ccl.net> X-Original-From: "Mariusz Radon" Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Sat, 25 Feb 2006 21:10:07 +0100 MIME-Version: 1.0 Sent to CCL by: "Mariusz Radon" [mariusz.radon#gmail.com] Hi, in my last mail input and output included met some problems with format conversions. Here is a plain-text version -- hope will be more readable this time:) INPUT: #P B3LYP/Gen UHF SCF=(Fermi,Sleazy) SCRF(PCM,Solvent=H2O) Guess=Read #Integral(Grid=SG1) #P GFINPUT IOP(6/7=3) Symmetry(PG=Cs,Follow) Opt(loose) OUTPUT: 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= 27. Tesserae with average area of 0.200 Ang**2. 1st derivatives : Analytical V*U(x)*V algorithm (CHGder, D1EAlg=0). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.390000. ------------------------------------------------------------------------------ Using symmetry in molecular cavity generation. AdVTs1: ISph= 281 is engulfed by JSph= 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= 674 Int= 0 D2E= 0 Chk= 23 Scr= 1 Anyway, what is the reason of the crash? Any ideas appreciated. -- Mariusz Rado\'n e-mail: mradon/at/chemia.uj.edu.pl e-mail & im: mariusz.radon/at/gmail.com From owner-chemistry@ccl.net Sun Feb 26 04:12:00 2006 From: "Anthony J. H. M. Meijer a.meijer _ sheffield.ac.uk" 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" Content-Disposition: inline Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="utf-8" Date: Sat, 25 Feb 2006 19:18:59 +0000 MIME-Version: 1.0 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|-|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 From owner-chemistry@ccl.net Sun Feb 26 19:18:00 2006 From: "zjwu zjwu!=!imr.edu" To: CCL Subject: CCL:G: LANL2DZ vs SDD Message-Id: <-31007-060226191700-2730-FTT/jzTaM4V1Jhu/A8Neyw^^^server.ccl.net> X-Original-From: "zjwu" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="gb2312" Date: Mon, 27 Feb 2006 09:21:01 +0900 Mime-Version: 1.0 Sent to CCL by: "zjwu" [zjwu|,|imr.edu] Hi all, I have maybe a naive question about the basis sets LANL2DZ and SDD which are the standard basis sets in Gaussian package. I am now using the two basis sets to calculate the systems containing 4d and 5d elements (including rare earth elements by SDD).My question is: What is the difference of the two basis sets in dealing with relativistic effects and spin-orbit coupling effect? I have tried to read the original papers, but not fully understood. The two basis sets use the same valence electrons for 4d and 5d elements, but it seems SDD is better than LANL2DZ. Thank you very much. Zhijian WU From owner-chemistry@ccl.net Sun Feb 26 20:10:01 2006 From: "zjwu zjwu a imr.edu" To: CCL Subject: CCL:G: LANL2DZ vs SDD Message-Id: <-31008-060225202125-5274-n7v9jMMQEBhC7ZHy6eOXPA#,#server.ccl.net> X-Original-From: "zjwu" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset="gb2312" Date: Sun, 26 Feb 2006 09:07:25 +0900 Mime-Version: 1.0 Sent to CCL by: "zjwu" [zjwu#imr.edu] Hi, all, I have maybe a naive question about the basis sets LANL2DZ and SDD which are the standard basis sets in Gaussian package. I am now using the two basis sets to calculate the systems containing 4d and 5d elements (including rare earth elements).My question is: What is the difference of the two basis sets in dealing with relativistic effects and spin-orbit coupling effect? The two basis sets use the same valence electrons for 4d and 5d elements, but it seems SDD is better than LANL2DZ. Thank you very much. Zhijian WU