From boufer@cennas.nhmfl.gov Tue Dec 23 10:15:42 1997 Received: from cennas.nhmfl.gov for boufer@cennas.nhmfl.gov by www.ccl.net (8.8.3/950822.1) id JAA13691; Tue, 23 Dec 1997 09:38:00 -0500 (EST) Received: from localhost (boufer@localhost) by cennas.nhmfl.gov (8.8.5/8.8.5) with SMTP id JAA20489 for ; Tue, 23 Dec 1997 09:38:01 -0500 (EST) Date: Tue, 23 Dec 1997 09:38:01 -0500 (EST) From: Ahmed Bouferguene X-Sender: boufer@cennas To: CHEMISTRY@www.ccl.net Subject: G-92 : CUBE Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII HI ALL, I APOLOGIZE IN ADVANCE FOR ASKING THIS QUESTION BUT I COULD NOT FIGURE OUT HOW TO USE CUBE KEYWORD IN SUCH A WAY AS TO GET THE VALUES OF THE HOMO ORBITAL ON A CERTAIN GRID. ANY HINT ! THANKS IN ADVANCE. -- Ahmed Bouferguene From fgonzale@lauca.usach.cl Tue Dec 23 11:15:43 1997 Received: from ralun.usach.cl for fgonzale@lauca.usach.cl by www.ccl.net (8.8.3/950822.1) id KAA13917; Tue, 23 Dec 1997 10:30:39 -0500 (EST) Received: from lauca.usach.cl (lauca.usach.cl [158.170.64.28]) by ralun.usach.cl (8.8.5/8.8.8) with ESMTP id MAA01671 for ; Tue, 23 Dec 1997 12:30:45 -0300 (CDT) Received: (from fgonzale@localhost) by lauca.usach.cl (8.6.12/8.6.12) id MAA08249; Tue, 23 Dec 1997 12:37:12 -0300 Date: Tue, 23 Dec 1997 12:37:12 -0300 (CDT) From: Fdo Danilo Gonzalez Nilo To: chemistry@www.ccl.net Subject: QM on LINUX Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hi all, Does anybody know any quantum mechanic software (semiempirical, ab initio or DFT) running on LINUX? I will summarize all answers!! Thanks a lot, Danilo Gonzalez N. University of Santiago de Chile Faculty of Chemistry and Biology, Computational Chemistry Lab. Casilla 40, Correo 33, Santiago, Chile Fono: (562) 681 2575 Anexo:799 E-mail : fgonzale@lauca.usach.cl Fax : (562) 681 2108 URL : http://quimbio.usach.cl/~danilo/ ************************************************************************** From bruno@antas.agraria.uniss.it Tue Dec 23 15:15:46 1997 Received: from ICINECA.CINECA.IT for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.3/950822.1) id OAA14901; Tue, 23 Dec 1997 14:25:40 -0500 (EST) Received: from cinymp.cineca.it by ICINECA.CINECA.IT (IBM VM SMTP V2R2) with TCP; Tue, 23 Dec 97 20:25:49 ITA Received: from antas.agraria.uniss.it by cinymp.cineca.it with SMTP (5.61/CRI-80.1) id AA74761; Tue, 23 Dec 97 20:25:33 +0100 Date: Tue, 23 Dec 1997 20:23:35 +0100 (NFT) From: "Dr. Bruno Manunza" To: Fdo Danilo Gonzalez Nilo Cc: chemistry@www.ccl.net Subject: Re: CCL:QM on LINUX In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Tue, 23 Dec 1997, Fdo Danilo Gonzalez Nilo wrote: > Hi all, > > Does anybody know any quantum mechanic software (semiempirical, ab > initio or DFT) running on LINUX? > > I will summarize all answers!! > > Thanks a lot, > > Danilo Gonzalez N. > Dear Danilo, there are a lot, you may found most of them on our software links page at: http://antas.agraria.uniss.it Hope it helps and wish you a merry Xmas and a happy year Regards Bruno Dr Bruno Manunza DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari V.le Italia 39 07100 Sassari, ITALY phone: 39 79 229215 fax: 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it web: http://antas.agraria.uniss.it From mike@vangogh.chem.uab.edu Tue Dec 23 17:15:47 1997 Received: from vangogh.chem.uab.edu for mike@vangogh.chem.uab.edu by www.ccl.net (8.8.3/950822.1) id QAA15166; Tue, 23 Dec 1997 16:31:05 -0500 (EST) Received: from vangogh (vangogh.chem.uab.edu [138.26.72.16]) by vangogh.chem.uab.edu (AIX4.2/UCB 8.7/8.7) with SMTP id PAA24570; Tue, 23 Dec 1997 15:28:33 -0600 (CST) Sender: mike@vangogh.chem.uab.edu Message-ID: <34A02D00.41C6@vangogh.chem.uab.edu> Date: Tue, 23 Dec 1997 15:28:32 -0600 From: Mike Chen Organization: UAB X-Mailer: Mozilla 3.0Gold (X11; I; AIX 2) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Heats of formation summary Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Thank you all for the information on my question. the NIST Chemistry Webbook has thermochemical data availible on some molecules. The figures are to a large extent taken from the JANAF thermochemical tables. (http://webbook.nist.gov/chemistry/) Mike -- **************************************************** Mr. Zhi (Mike) Chen Department of Chemistry 901 S. 14th St. University of Alabama at Birmingham Birmingham, AL 35294-1240, USA PHONE: 205-934-2481 FAX : 205-934-8955 ****************************************************