From chemistry-request*- at -*ccl.net Mon Jun 6 05:36:57 2005 Received: from relay.unizar.es (ortiz.unizar.es [155.210.11.72]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j569arpl020168 for ; Mon, 6 Jun 2005 05:36:54 -0400 Received: from [155.210.88.109] (vicort.unizar.es [155.210.88.109]) (authenticated bits=0) by relay.unizar.es (8.13.4/8.12.3) with ESMTP id j568TfDd004582; Mon, 6 Jun 2005 10:30:50 +0200 Mime-Version: 1.0 Message-Id: In-Reply-To: <200506030511.j535B9ba021246/at/server.ccl.net> References: <200506030511.j535B9ba021246/at/server.ccl.net> Date: Mon, 6 Jun 2005 10:19:15 +0200 To: "Gustavo, , Mercier" , chemistry/at/ccl.net From: "Fco. Javier Modrego" Subject: Re: CCL:W:gOpenMol and Gamess MO plotting Content-Type: text/plain; charset="us-ascii" ; format="flowed" X-Spam-Status: No, score=0.1 required=5.0 tests=FORGED_RCVD_HELO autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net At 01:11 -0400 3/6/05, Gustavo, , Mercier wrote: >Hi! > >I am interested in plotting MO's computed using GAMESS-US. I've >tried several programs with limited succes (molden, molekel, >orbdraw) and now I am trying gOpenMol. > >Looking at the manual etc I need to generate a cube file that will >be converted to the plt format read by gOpenMol using a plugin. >However, it is not clear to me how to generate the cube file using >GAMESS-US. Look at the keyword PLTORB in the $CONTRL section of the Gamess' manual, then as stated in the gOpenMol pages, use Gamess2plt to convert a Gamess "cube" PUNCH file to a plt file. Otherwise if you can use a Mac , the program MacMolPlt is the easiest way of doing what you need. I hope this can help you, Dr. F.J. Modrego Department of Inorganic Chemistry Facultad de Ciencias University of Zaragoza 50009 ZARAGOZA SPAIN Tel <34>-976-762288 Fax <34>-976-761187 E-mail: modrego/at/unizar.es