From owner-chemistry -x- at -x- ccl.net Sat Nov 22 03:24:00 2008 From: "Marcel Swart marcel.swart*_*icrea.es" To: CCL Subject: CCL:G: Gaussian error/basis sets Message-Id: <-38138-081122032113-15727-+gEolFXpKDC4Q7iroNOiTg#,#server.ccl.net> X-Original-From: Marcel Swart Content-Disposition: inline Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset=ISO-8859-1; DelSp="Yes"; format="flowed" Date: Sat, 22 Nov 2008 08:20:59 +0100 MIME-Version: 1.0 Sent to CCL by: Marcel Swart [marcel.swart]^[icrea.es] See http://bse.pnl.gov/bse This website allows to select the basis set and the element, and it will give the input for any of a number of QC programs, among which also G03 (Gaussian94 format). Quoting "sachin Tyagi styagi2:+:uic.edu" : > > Sent to CCL by: "sachin Tyagi" [styagi2,uic.edu] > Could any body please tell me how to assign different basis sets for =20 > different atoms. I read in few books and checked some sample input =20 > file and I tried using Keyword GEN and at the end of molecule =20 > specifications I assigned the basis sets, (6-31G, LanL2DZ). But I am =20 > getting the following error: > > General basis read from cards: (5D, 7F) > WANTED AN INTEGER AS INPUT. > FOUND A FLOATING POINT NUMBER AS INPUT. > 1 2 1.0 5 2.0 22 1.0 > > > > ? > Error termination via Lnk1e in /usr/common/g03/l301.exe at Fri Nov 21 > > It would be a great help if you could suggest me what basis sets =20 > should I be using for Iodine and transition metal atoms (Rhodium and =20 > Copper). > > Thanks > > Regards > > Sachin > > > > -=3D This is automatically added to each message by the mailing script =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=3D=3D=3D dr. Marcel Swart ICREA researcher at Institut de Qu=EDmica Computacional Universitat de Girona Parc Cient=EDfic i Tecnol=F2gic Edifici Jaume Casademont (despatx A-27) Pic de Peguera 15 17003 Girona Catalunya (Spain) tel +34-972-183240 fax +34-972-183241 e-mail marcel.swart###icrea.es marcel.swart###udg.edu web http://www.icrea.cat/Web/ScientificForm.aspx?key=3D372 http://iqc.udg.edu/~marcel =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=3D=3D