CCL:G: Different single-point DFT energy between GAMESS and Gaussian



 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
 >
 >
 >
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 --
 Pedro J. Silva
 Assistant Professor
 Universidade Fernando Pessoa
 Porto - Portugal
 http://www2.ufp.pt/~pedros/science/science.htm