From chemistry-request@ccl.net Sun Jul 18 15:55:01 2004 Received: from web13606.mail.yahoo.com (web13606.mail.yahoo.com [216.136.175.117]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i6IKsx33015703 for ; Sun, 18 Jul 2004 15:55:00 -0500 Message-ID: <20040718210124.79989.qmail/at/web13606.mail.yahoo.com> Received: from [160.75.79.238] by web13606.mail.yahoo.com via HTTP; Sun, 18 Jul 2004 14:01:24 PDT Date: Sun, 18 Jul 2004 14:01:24 -0700 (PDT) From: Urartu "Vzg|r" "^afak" "^EKER" Subject: force field parameters To: chemistry/at/ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hello Everybody, İ am wondering if there is database where can i find which forcrfield is used for a certein atom type. I am new at computational chemistry and i am trying to learn the subject best regards. ===== Research Asst.URARTU V.^.SEKER ]stanbul Technical University Molecular Biology and Genetics Department web: www.be.itu.edu.tr/~urartuseker email:urartuseker/at/be.itu.edu.tr __________________________________ Do you Yahoo!? New and Improved Yahoo! Mail - 100MB free storage! http://promotions.yahoo.com/new_mail From chemistry-request@ccl.net Mon Jul 19 12:48:23 2004 Received: from mercury.ccmr.cornell.edu (mercury.ccmr.cornell.edu [128.84.231.97]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i6JHmMKD024911 for ; Mon, 19 Jul 2004 12:48:22 -0500 Received: from kili.ccmr.cornell.edu (kili.ccmr.cornell.edu [128.84.241.146]) by mercury.ccmr.cornell.edu (8.12.10/8.12.10) with ESMTP id i6JHsmUM032167 for ; Mon, 19 Jul 2004 13:54:50 -0400 Received: from localhost (cc236@localhost) by kili.ccmr.cornell.edu (8.12.10/8.12.10) with ESMTP id i6JHsmAq011789 for ; Mon, 19 Jul 2004 13:54:48 -0400 Date: Mon, 19 Jul 2004 13:54:48 -0400 (EDT) From: Connie Chang To: chemistry=at=ccl.net Subject: CCL: Gaussian question about the spin/angular momentum of electrons Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Virus-Scanned: clamd / ClamAV version 0.70, clamav-milter version 0.70j X-Spam-Status: No, hits=1.5 required=7.5 tests=FROM_ENDS_IN_NUMS 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, I was wondering if one can specify what spin and angular momentum an added electron can have in G03. For example, if I want to add an electron with spin up and L=2 to my neutral molecule, how can I specify this? I think with the spin, that can be controlled by the multiplicity, is that correct? I'm not sure about details, however. But how about for the L number? Also, is it possible to impose a magnetic field in G03? Thanks in advance for your help, Connie From chemistry-request@ccl.net Mon Jul 19 14:05:35 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 i6JJ5XKD028293 for ; Mon, 19 Jul 2004 14:05:34 -0500 X-Envelope-To: 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 i6JJC17A004759 for ; Mon, 19 Jul 2004 23:12:01 +0400 Received: (from uucp@localhost) by sycorax.delfa.net (8.13.0/8.12.9/Submit) with UUCP id i6JJC1LB004758 for chemistry~at~ccl.net; Mon, 19 Jul 2004 23:12:01 +0400 Received: from goblin ([192.168.5.1] helo=xenon.spb.ru ident=dima) by shadow with esmtp (Exim 3.35 #1 (Debian)) id 1BmdTj-0003Fu-00 for ; Mon, 19 Jul 2004 23:07:11 +0400 Message-ID: <40FC1BDF.1010700~at~xenon.spb.ru> Date: Mon, 19 Jul 2004 23:07:11 +0400 From: Dmitry Rozmanov 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: CCL Subject: Re: CCL:force constants of diatomics in GAUSSIAN-03 References: <40F5307B.1020909~at~xenon.spb.ru> In-Reply-To: <40F5307B.1020909~at~xenon.spb.ru> 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 Hello CCL. I am asking the question second time, hope anybody knows this... I have calculated some diatomics in Gaussian03 for self educational purpose and stuck with a problem. I got some meaningful constans for HF, HCl, HBr (10.66, 5.22, 4.19, 3.23 mDyne/A). I found somewhere these constants as 9.70, 4.80, 4.10 and 3.20. Then there is no problem here. However, for CO and NO I got something strange, 41.34 and 39.29. While I have found 18.60 and 15.30 mDyne/A for these species. This is the problem. Why are they two times greater? Have anybody seen such a behaviour before? The calculations were RHF/6-31G (ROHF for NO and LanL2DZ for HI). I have tried MP2/6-31++G(d,p) for CO and got 35.18 force constant. The same thing anyway. I was told that G98 produces the same results. By unknown reason. What do I do wrong? How to overcome the problem? Thank you in advance. Best wishes. ---Dmitry.