From chemistry-request@server.ccl.net Fri May 10 06:03:12 2002 Received: from lgsx01.lg.ehu.es ([158.227.2.34]) by server.ccl.net (8.11.6/8.11.0) with ESMTP id g4AA3AU26510 for ; Fri, 10 May 2002 06:03:11 -0400 Received: from lgdx04.lg.ehu.es (lgdx04.lg.ehu.es [158.227.1.36]) by lgsx01.lg.ehu.es (8.11.6/8.11.6) with ESMTP id g4AA1jJ21105; Fri, 10 May 2002 12:01:45 +0200 (MET DST) Date: Fri, 10 May 2002 12:01:45 +0200 (MET DST) From: VITORIA GARCIA Pablo To: v.lemierre@etud.univ-pau.fr cc: chemistry@ccl.net Subject: Re: CCL:MOLEKEL In-Reply-To: <200205100823.KAA08346@etud.univ-pau.fr> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi Virginie, In order to visualize MO, you should run your Gaussian job with the keywords GFPRINT and POP=REG or POP=FULL, so that Molekel can read the basis sets and the coefficients of the MOs. Best regards Pablo On Fri, 10 May 2002 v.lemierre@etud.univ-pau.fr wrote: > Hello, > > I write you because I have some problems with the utilisation of molekel. > Indeed, I look for a good visualization of molecular orbitals. So in menu > compute, I select an orbital from the list, I save the data in a macu file and > I set the job priority. At this moment, in log info it is written : "can't read > the basis-set. I don't understand why I can't visualize molecular orbitals. > > > Best regards > > PS: I work with Gaussian 98 > > > VIRGINIE LEMIERRE > (v.lemierre@etud.univ-pau.fr) > > > > > > VIRGINIE LEMIERRE > (v.lemierre@etud.univ-pau.fr) > > -= This is automatically added to each message by mailing script =- > CHEMISTRY@ccl.net -- To Everybody | CHEMISTRY-REQUEST@ccl.net -- To Admins > MAILSERV@ccl.net -- HELP CHEMISTRY or HELP SEARCH > CHEMISTRY-SEARCH@ccl.net -- archive search | Gopher: gopher.ccl.net 70 > Ftp: ftp.ccl.net | WWW: http://www.ccl.net/chemistry/ | Jan: jkl@ccl.net > > > > > > -------------------------------------------------------------------------------- Pablo Vitoria Garcia Address: Dpto. Quimica Inorganica, Facultad de Ciencias Universidad del Pais Vasco (UPV/EHU) Apartado 644, E-48080 Bilbao SPAIN e-mail: qibvigap@lg.ehu.es Phone: +34 94 6012000 Ext. 5529 Fax: +34 94 4648500 --------------------------------------------------------------------------------