From chemistry-request[ AT ]server.ccl.net Wed Mar 22 12:21:49 2000 Received: from tdsede-exg.tdsede.dom ([194.235.134.66]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA19259 for ; Wed, 22 Mar 2000 12:21:46 -0500 Received: by TDSEDE.EXG with Internet Mail Service (5.5.2232.9) id ; Wed, 22 Mar 2000 15:33:27 -0000 Message-ID: <314CB0E40556D2118D930000C07CAAF606F820;at;TDSEDE.EXG> From: Paulo Couto To: CHEMISTRY-!at!-ccl.net Cc: Armando Navarro Subject: RE: d pure functions in GAMESS Date: Wed, 22 Mar 2000 15:33:26 -0000 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2232.9) Content-Type: text/plain Greetings All To use Spherical Harmonics, i.e. 5d functions, you need to include ISPHER=1 in the $CONTRL Section. Paulo Couto (pcouto(+ at +)alf1.cii.fc.ul.pt) > -----Original Message----- > From: Armando Navarro [SMTP:qoajnv \\at// usc.es] > Sent: Wednesday, March 22, 2000 1:34 PM > To: CHEMISTRY "-at-" ccl.net > Subject: CCL:d pure functions in GAMESS > > Dear All: > I have been doing some MP2/6-311+G** calculations with PC-GAMESS, > GAMESS used 6 d cartesian functions insted of pure d functions. Is it > possible to use the 5 pure d functions in GAMESS? > > Thanks in Advance > Armando Navarro > Departamento de quimica Organica > Facultade de qumica > Universidade de Santiago de Compostela > > e-mail qoajnv&$at$&usc.es > > > -= This is automatically added to each message by mailing script =- > CHEMISTRY # - at - # ccl.net -- To Everybody | CHEMISTRY-REQUEST # - at - # ccl.net -- To > Admins > MAILSERV %-% at %-% ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH-!at!-ccl.net -- archive search | Gopher: gopher.ccl.net > 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: > jkl%!at!%ccl.net > > > >