*From*: Pedro Silva <pedros]|[ufp.edu.pt>*Subject*: CCL:G: Different single-point DFT energy between GAMESS and Gaussian*Date*: Tue, 25 May 2010 12:09:34 +0100

Sent to CCL by: Pedro Silva [pedros|-|ufp.edu.pt] Are you sure the d-functions are the same (i.e spherical/cartesian) in both programs? Try running the gamess job with isphere=1, and see whether the result converges to the Gaussian value (or running the Gaussian job with D5) On Mon, May 24, 2010 at 11:50 PM, Piotr Nowak piotrnowak!^!student.uw.edu.pl <owner-chemistry.|a|.ccl.net> wrote: > > Sent to CCL by: "Piotr Nowak" [piotrnowak~!~student.uw.edu.pl] > Dear CCL users, > > I'm trying to reproduce single point energy obtained with Gaussian 03 using > GAMESS US. Hartree-Fock energy is almost exactly the same e.g. > Gaussian: -1849.26414782 > GAMESS: -1849.2641478646 > > Unfortunately my attempts to get the same results using DFT failed. The > energy differences between both programs are unreasonably huge. Here are some > examples of results for different functionals (the same case as above- > mentioned HF example): > M05-2X > Gaussian: -1855.79754118 > GAMESS: -1855.7976587495 > SVWN5 > Gaussian: -1845.45112047 > GAMESS: -1845.4510666810 > Slater (also known as Dirac, one of the simplest LDA functionals, so I'm sure > it has the same definition in both programs) > Gaussian: -1833.20351470 > GAMESS: -1833.2034704727 > > I have done those calculations using the same grid, using tight convergence > criteria. I've found out that Gaussian uses slightly different cc-pVDZ basis > set than the one present in Basis Set Exchange, but using this basis set with > GAMESS has left the results unchanged. I have also tried different guesses, > and SCF algorithms, but without success. > > Here are keywords used in inputs for above calculations. > Gaussian: > #p m05/cc-pvdz nosymm iop(6/7=3) scf=tight > > GAMESS: > $BASIS EXTFIL=.TRUE. GBASIS=CCPVDZGN $END > $CONTRL ISPHER=+1 SCFTYP=RHF RUNTYP=ENERGY DFTTYP=M05 $END > $SYSTEM PARALL=.TRUE. MWORDS=200 $END > $SCF DIRSCF=.TRUE. DIIS=.TRUE. $END > $DFT NRAD=75 NLEB=302 $END > > I would appreciate any kind of help. > Best regards, > Piotr Nowak > > > > -= This is automatically added to each message by the mailing script =-> http://www.ccl.net/cgi-bin/ccl/send_ccl_message>; http://www.ccl.net/cgi-bin/ccl/send_ccl_message>; http://www.ccl.net/chemistry/sub_unsub.shtml>; http://www.ccl.net/spammers.txt>; > > -- Pedro J. Silva Assistant Professor Universidade Fernando Pessoa Porto - Portugal http://www2.ufp.pt/~pedros/science/science.htm