From owner-chemistry@ccl.net Thu Jun 24 18:15:00 2010 From: "Ol Ga eurisco1 ~~ pochta.ru" To: CCL Subject: CCL: Using multiple basis sets in G09 Message-Id: <-42176-100624165522-17988-4uPjc7eEDbVpXaqBgAn7tw]*[server.ccl.net> X-Original-From: "Ol Ga" Date: Thu, 24 Jun 2010 16:55:20 -0400 Sent to CCL by: "Ol Ga" [eurisco1[A]pochta.ru] Dear Bradley Kenneth Welch, An example special for your case: # b3lyp/Gen pseudo=read {additional keywords} comment 0 1 <---- just an example {coordinates} {blank line} C, Cl, O, N 0 6-311g* **** Pt 0 Lanl2DZ **** {blank line} Pt 0 Lanl2DZ Sincerely, Ol Ga -------------------------------------------------- > From: "Bradley Kenneth Welch bwelch5(!)slu.edu" Sent: Thursday, June 24, 2010 9:28 PM To: "Ga, Ol " Subject: CCL: Using multiple basis sets in G09 > > > Sent to CCL by: "Bradley Kenneth Welch" [bwelch5-,-slu.edu] > Good afternoon everyone, > > > I am starting a computational project and I need some technical assistance. I > need to set up an input file for an optimisation of a platinum complex. I need > to use a basis set to account for the platinum (LanL2DZ specifically), and > another to account for N,Cl,O, and C (6-311G). In my G09 input file, how would > I set it up to use multiple basis sets? > > > Bradley Welch > Undergraduate > Department of Chemistry > Saint Louis University > Monsanto Hall, RM 218 > 3501 Laclede Ave. > St. Louis, Mo 63103-2010 > email: bwelch5#slu.edu > > >