From chemistry-request-!at!-server.ccl.net Tue Jul 9 10:35:45 2002 Received: from postal.sdsc.edu (IDENT:vsXklq6gNqrAYAoN5+zfQQ45hoaZlhxk&$at$&[132.249.20.114]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g69EZjp18032 for ; Tue, 9 Jul 2002 10:35:45 -0400 Received: from fragment.sdsc.edu (IDENT:G4VEtLus9/zgVMdgd65KWHTnKX5efeDQ- at -fragment.sdsc.edu [132.249.21.128]) by postal.sdsc.edu (8.11.6/8.11.6/server/40) with ESMTP id g69EZdw19902; Tue, 9 Jul 2002 07:35:40 -0700 (PDT) Received: from localhost by fragment.sdsc.edu (980427.SGI.8.8.8/1.11-IRIXclient) with ESMTP id HAA13686; Tue, 9 Jul 2002 07:35:39 -0700 (PDT) Date: Tue, 9 Jul 2002 07:35:39 -0700 From: Laura Brovold To: Krzysztof Radacki cc: CCL Subject: Re: CCL:gaussian problems In-Reply-To: <3D2AE185.499E2254%!at!%ic.ac.uk> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I can answer the first one - as I had the same problem recently. The ability to use a reduced step size is present in the program, but the keyword is not properly connected. To use a reduced step size, use "IOp(1/8=N)", where N has the same meaning as the N in stepsize=N. Additionally, you should add the option "NoTrustUpdate" to the opt keyword. So, your input should contain "#p opt=(Redundant,CalcAll,TIGHT,notrustupdate) iop(1/8=1)"... Cheers, Laura --------------------------------------------------------------------------------- Laura Gregerson (Brovold) UCSD/SDSC MC-0505 9500 Gilman Dr. La Jolla, CA 92093-0505 (858)531-2172 fax: http://www.sdsc.edu/~lgregers/laura.html On Tue, 9 Jul 2002, Krzysztof Radacki wrote: > Dear all, > I have two question and one information concerning gaussian. > > 1) > I wanted to perform an optimization with possibly slowest changing > of geometry. The command line was as: > #P OPT=(Redundant,CalcAll,StepSize=1,TIGHT) INT=(GRID=99590) > > I got an error: > > QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. > #P OPT=(REDUNDANT,CALCALL,STEPSIZE=1,TIG > ' > > What's wrong? On p.129 of User's reference one can find description > of StepSize in Opt and I can't see why it shouldn't work. > > > > 2) > However calculation of IR was already sometimes discussed on CCL I > still have uneasy feeling. An example. > I have a molecule with trigonal bipiramide (D3h) structure. I know > however that minimum is distorted - both axial ligands are moved out > of Z-axis in direction of one equatorial ligand (f.e.: ax-ax angle 160) > and the equatorial are still co-planar (C2v). > (I hope that you can imagin it from my description). > > Now: If I would distorte D3h structure to C2v with ax-ax angle 175 deg > and optimized geometry with frozen ax-ax, should IR calculation have > a one imaginary freq. narrowing ax-ax angle or not? If it gives me no > Imag - hwat does it mean? > > One can find in books that vibrational analysis should be performed > only on stationary point - if not it's meaningless. What sense has it > if one makes such restriction? If I want to be sure that I'm in minimum > should I repaet all symmetry bounded calculation (like above D3h) > with NoSymm? > > > > 3) > Last week I wanted to calculated some quite complicated > molecules like CO or CCH2 and various level of theory. > Everything was fine with DFT and MP2 but the same inputs > didn't work for CCSD and CCSD(T). > The input like: > > %MEM=1000MB > %NPROC=2 > %SAVE > %CHK=CO-CCSD > > #P OPT=(CART,TIGHT) POP=FULL CCSD/6-311G(D,P) Gues=Read > > carbon monoxid > > 0 1 > C 0.000000000000 0.000000000000 0.000000000000 > O 0.000000000000 0.000000000000 1.126962524921 > > produced an error: > > Symbolic Z-matrix: > Charge = 0 Multiplicity = 1 > C 0. 0. 0. > O 0. 0. 1.12696 > Leave Link 101 at Fri Jul 5 17:23:43 2002, MaxMem= 13107200 cpu: 0.2 > (Enter /usr/local/SW/g98/l114.exe) > > NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF-NEF- > NUMERICAL EIGENVECTOR FOLLOWING MINIMUM SEARCH > INITIALIZATION PASS > > > ************************************************ > ** ERROR IN INITNF. NUMBER OF VARIABLES ( 0) ** > ** INCORRECT (SHOULD BE BETWEEN 1 AND 50) ** > ************************************************ > > > Error termination via Lnk1e in /usr/local/SW/g98/l114.exe. > > > I was supprised that gaussian was looking for z-matrix even if I wrote > opt=cart. I've repeated the calculation with opt=z-matrix and geometry: > > C > O 1 r1 > > r1 = 1.126962524921 > > and gaussian succeed with Normal Termination. So probably I've found small > bug. > > > Thanks a lot in advance and best reagrds > Krzysztof > > > -- > Dr. K.Radacki > Department of Chemistry > Catalysis and Advanced Materials Section > Imperial College, London > > -= This is automatically added to each message by mailing script =- > CHEMISTRY /at\ccl.net -- To Everybody | CHEMISTRY-REQUEST /at\ccl.net -- To Admins > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl(+ at +)ccl.net > > > > >