From chemistry-request@ccl.net Tue Jul 27 12:47:25 2004 Received: from rojo2.usc.es (rojo2.usc.es [193.144.75.10]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i6RHlOVr008498 for ; Tue, 27 Jul 2004 12:47:25 -0500 Received: from localhost (rojo2 [127.0.0.1]) by rojo2.usc.es (Postfix) with ESMTP id 580EBF5AF for ; Tue, 27 Jul 2004 19:54:22 +0200 (CEST) Received: from rojo4.usc.es (rojo4.usc.es [193.144.75.15]) by rojo2.usc.es (Postfix) with ESMTP id 26C87FA34 for ; Tue, 27 Jul 2004 19:54:22 +0200 (CEST) Received: by rojo4.usc.es (Postfix, from userid 33) id DEE97C86; Tue, 27 Jul 2004 19:54:19 +0200 (CEST) Received: from qfatlas.usc.es (qfatlas.usc.es [193.144.74.160]) by correoweb.usc.es (IMP) with HTTP for ; Tue, 27 Jul 2004 19:54:19 +0200 Message-ID: <1090950859.410696cbd7c2b[at]correoweb.usc.es> Date: Tue, 27 Jul 2004 19:54:19 +0200 From: qftjesus[at]usc.es To: chemistry[at]ccl.net Subject: package for adsorption studies? MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.2.4 X-Virus-Scanned: by usc.es X-Spam-Status: No, hits=1.0 required=7.5 tests=NO_REAL_NAME autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi netters, We are interested in performing calculations for studying adsorption processes and heterogeneous catalysis. We have found many software packages which allow such calculations to be done: CRYSTAL, VASP, ADF, G03, Dacapo, ... Which one you will recommend us? Why? Which advantages and disadvantages have them? Thanks in advance From chemistry-request@ccl.net Tue Jul 27 12:39:00 2004 Received: from mail2.iitk.ac.in (delhi-203.197.196-2.vsnl.net.in [203.197.196.2] (may be forged)) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i6RHctVr008041 for ; Tue, 27 Jul 2004 12:38:59 -0500 Received: from antivirus.cc.iitk.ac.in (antivirus.cc.iitk.ac.in [172.31.1.102]) by mail2.iitk.ac.in (8.12.8/8.12.8) with SMTP id i6RIAtOB005773 for ; Tue, 27 Jul 2004 23:41:34 +0530 Received: (from apah [172.31.1.6]) by antivirus.cc.iitk.ac.in (SMSSMTP 4.0.0.59) with SMTP id M2004072723210431969 for ; Tue, 27 Jul 2004 23:21:04 +0530 Date: Tue, 27 Jul 2004 22:56:36 +0530 (IST) From: Bhabani Mallik X-X-Sender: mbhabani:at:apah.cc.iitk.ac.in To: chemistry:at:ccl.net Subject: Gaussian output in a.u. In-Reply-To: <14296a4f0407252049ae57472:at:mail.gmail.com> Message-ID: References: <200407211043.i6LAhkR05787:at:www4.ctimail.com> <14296a4f0407252049ae57472:at:mail.gmail.com> MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=1.0 required=7.5 tests=IMPRONONCABLE_1 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Gaussian package is giving distance co-ordinates in Angstrom units. Can any body tell how I can get the distance co-ordinates in a.u. automatically ? Thanks in advance, sincerely Bhabani From chemistry-request@ccl.net Tue Jul 27 22:32:46 2004 Received: from relay4.delfa.net (relay4.delfa.net [193.125.210.9]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i6S3WjVr026930 for >ccl.net>; Tue, 27 Jul 2004 22:32:46 -0500 X-Envelope-To: >ccl.net> Received: from sycorax.delfa.net (relay4.delfa.net [193.125.210.9]) by sycorax.delfa.net (8.13.0/8.13.0/Sycorax.Delfa) with ESMTP id i6S3disR011072 for >ccl.net>; Wed, 28 Jul 2004 07:39:44 +0400 Received: (from uucp@localhost) by sycorax.delfa.net (8.13.0/8.12.9/Submit) with UUCP id i6S3dil5011071 for chemistry<>ccl.net; Wed, 28 Jul 2004 07:39:44 +0400 Received: from goblin ([192.168.5.1] helo=xenon.spb.ru ident=dima) by shadow with esmtp (Exim 3.35 #1 (Debian)) id 1BpXW8-000279-00; Tue, 27 Jul 2004 23:21:40 +0400 Message-ID: <4106AB43.2090606<>xenon.spb.ru> Date: Tue, 27 Jul 2004 23:21:39 +0400 From: Dmitry Rozmanov >xenon.spb.ru> User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.6) Gecko/20040528 Debian/1.6-7 X-Accept-Language: ru, en MIME-Version: 1.0 To: Michael Frisch >gaussian.com>, CCL >ccl.net> Subject: Re: CCL:force constants of diatomics in GAUSSIAN-03 References: <40F5307B.1020909<>xenon.spb.ru> <40FC1BDF.1010700<>xenon.spb.ru> <40FD869D.4060002<>xenon.spb.ru> <40FE5064.9030808<>xenon.spb.ru> <20040721142403.GC18470<>svega.gaussian.com> <40FF579E.1060608<>xenon.spb.ru> <20040727135902.GA8483<>svega.gaussian.com> In-Reply-To: <20040727135902.GA8483<>svega.gaussian.com> Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit X-Spam-Status: No, hits=0.9 required=7.5 tests=MY_BAD_DOT autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear Mike, Thank you very much for the explanation. I think that the issue is much clearer now. This was really helpful. Thank you again. Best wishes. ---Dmitry. Michael Frisch wrote: > On Thu, Jul 22, 2004 at 09:58:54AM +0400, Dmitry Rozmanov wrote: > > > This is only possible for diatomics, where there is a particular > convention. For the general polyatomic, there isn't any > "whole-other-world" definition. For example, when a spectroscopist > talks about extracting a stretching force constant, they most often > mean the following: > > > Mike Frisch > > > >