From owner-chemistry -x- at -x- ccl.net Tue May 25 07:54:00 2010 From: "Pedro Silva pedros#ufp.edu.pt" To: CCL Subject: CCL:G: Different single-point DFT energy between GAMESS and Gaussian Message-Id: <-41957-100525070947-23610-OLfRVEHICHvqUaqqvdvRCA|a|server.ccl.net> X-Original-From: Pedro Silva Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1 Date: Tue, 25 May 2010 12:09:34 +0100 MIME-Version: 1.0 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=3D1, 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 wrote: > > Sent to CCL by: "Piotr =A0Nowak" [piotrnowak~!~student.uw.edu.pl] > Dear CCL users, > > I'm trying to reproduce single point energy obtained with Gaussian 03 usi= ng > GAMESS US. Hartree-Fock energy is almost exactly the same e.g. > Gaussian: -1849.26414782 > GAMESS: =A0 -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: =A0 -1855.7976587495 > SVWN5 > Gaussian: -1845.45112047 > GAMESS: =A0 -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: =A0 -1833.2034704727 > > I have done those calculations using the same grid, using tight convergen= ce > criteria. I've found out that Gaussian uses slightly different cc-pVDZ ba= sis > 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 guesse= s, > and SCF algorithms, but without success. > > Here are keywords used in inputs for above calculations. > Gaussian: > #p m05/cc-pvdz nosymm iop(6/7=3D3) scf=3Dtight > > GAMESS: > =A0$BASIS EXTFIL=3D.TRUE. GBASIS=3DCCPVDZGN $END > =A0$CONTRL ISPHER=3D+1 SCFTYP=3DRHF RUNTYP=3DENERGY DFTTYP=3DM05 $END > =A0$SYSTEM PARALL=3D.TRUE. MWORDS=3D200 $END > =A0$SCF DIRSCF=3D.TRUE. DIIS=3D.TRUE. $END > =A0$DFT NRAD=3D75 NLEB=3D302 $END > > I would appreciate any kind of help. > Best regards, > Piotr Nowak > > > > -=3D This is automatically added to each message by the mailing script = =3D-> =A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message> =A0 =A0 =A0http://www.ccl.net/cgi-bin/ccl/send_ccl_message> =A0 =A0 =A0http://www.ccl.net/chemistry/sub_unsub.shtml> =A0 =A0 =A0http://www.ccl.net/spammers.txt> > > --=20 Pedro J. Silva Assistant Professor Universidade Fernando Pessoa Porto - Portugal http://www2.ufp.pt/~pedros/science/science.htm