From chemistry-request@server.ccl.net Tue Dec 21 04:50:58 1999 Received: from iris.inc.bme.hu (iris.inc.bme.hu [152.66.63.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id EAA15802 for ; Tue, 21 Dec 1999 04:50:57 -0500 Received: from localhost (dino@localhost) by iris.inc.bme.hu (8.9.3/8.9.3) with ESMTP id JAA07898; Tue, 21 Dec 1999 09:47:53 +0100 (BUD) Date: Tue, 21 Dec 1999 09:47:53 +0100 From: Szieberth Denes To: "Dale A. Braden" cc: cclpost Subject: Re: CCL:Summary: NBO vs AIM In-Reply-To: Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII > what?", and still others suggested that maybe orbitals are in fact > observable after all, witness things like certain STM images and the d_z2 > orbital of CuO which made C&E News recently. Dear Dale, Could you give me some references about 'observable orbitals'? C&E news is not readily accessible to me and I would be interested in that and other papers as well... regards Denes Szieberth Department of Inorganic Chemistry Technical University of Budapest dino@iris.inc.bme.hu From chemistry-request@server.ccl.net Tue Dec 21 13:33:01 1999 Received: from qtp.ufl.edu (zwart.qtp.ufl.edu [128.227.89.3]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA18881 for ; Tue, 21 Dec 1999 13:33:00 -0500 Received: from icream3 (icream3 [128.227.192.183]) by qtp.ufl.edu (8.9.1a/8.9.1) with SMTP id MAA18552; Tue, 21 Dec 1999 12:28:15 -0500 (EST) Message-Id: <199912211728.MAA18552@qtp.ufl.edu> Date: Tue, 21 Dec 1999 12:28:15 -0500 (EST) From: Stefan Fau Reply-To: Stefan Fau Subject: NBO - charges To: genghis@darkwing.uoregon.edu Cc: chemistry@ccl.net MIME-Version: 1.0 Content-Type: TEXT/plain; charset=us-ascii Content-MD5: FiyUXS1l8K2pw1FNKUiv5g== X-Mailer: dtmail 1.3.0 CDE Version 1.3 SunOS 5.7 i86pc i386 Hi Dale, the NBO Analysis is performed in several steps. First the basisfunctions of the electronic structure calculation are transformed into Natural Atomic Orbitals. Those form a orthonormal set. The occupation numbers of the NAOs directly lead to the Natural Charges, often referred to as NBO charges. The whole business of finding Natural Bond Orbitals, Natural Localized Molecular Orbitals and different "Lewis structures" (NRT) are subsequent steps. Whatever is done there has no influence on the Natural Charges. Stefan ______________________________________________________________________ Dr. Stefan Fau fau@qtp.ufl.edu Quantum Theory Project University of Florida Gainesville FL 32611-8435 From chemistry-request@server.ccl.net Mon Dec 20 06:15:18 1999 Received: from mum.mans.eun.eg (mum.mans.eun.eg [193.227.50.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA09519 for ; Mon, 20 Dec 1999 06:15:15 -0500 Received: by mum.mans.eun.eg with Internet Mail Service (5.5.2650.21) id ; Mon, 20 Dec 1999 12:11:45 +0200 Message-ID: <4EF2E03A9B67D2119E2E0000F805349964AC@mum.mans.eun.eg> From: Tarek Mamoun El-Gogary To: "'CHEMISTRY@ccl.net'" Subject: Normal Mode Analysis Date: Mon, 20 Dec 1999 12:11:45 +0200 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2650.21) Content-Type: text/plain; charset="iso-8859-6" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id GAA09520 Dear CCLERs Does anyone know a software pakage that dose NORMAL MODE ANALYSIS? Regards Tarek El-Gogary Chem. Dept. Fac. of Sci. (Domyat) Mansoura Uni. 34517 Domyat al-Gideda Egypt. > -----Original Message----- > From: Dale A. Braden [SMTP:genghis@darkwing.uoregon.edu] > Sent: 09/شعبان/1420 07:02 م > To: cclpost > Subject: CCL:G98: TS optimization > > Dear CCL, > > I am trying to use Gaussian98 to locate a transition state. Using > opt=(calcfc,ts) results in two negative hessian eigenvalues, and the job > fails. Thus I need a way to specify which mode should be followed. > According to the manual, this can be done by specifying tvector=N where N > is the mode number. In fact, this keyword is not even recognized. An > alternative is to use opt=ef to select the eigenvalue following algorithm. > Unfortunately, this is limited to 50 variables, which is too small for the > molecule I'm looking at. This leaves opt=noeigentest, in which case I > assume that the mode with the lowest eigenvalue is followed, but what if > one wants the other one? G98 prints out one eigenvector, in internal > coordinates, which is required to have a negative eigenvalue, even when > there are two or more negative eigenvalues. What is needed is the > eigenvectors for ALL negative eigenvalues, in cartesian coordinates, so > that they can be visualized (animated) and the wrong modes identified. > Then, at least, the geometry could be manually displaced downhill along > the modes that are not to be followed. > > How does one handle this situation in G98? > > Best wishes to all, > > Dale > > Dale Braden > Department of Chemistry > University of Oregon > Eugene, OR 97403-1253 > genghis@darkwing.uoregon.edu > > > -= 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 > > > > From chemistry-request@server.ccl.net Mon Dec 20 09:00:32 1999 Received: from mlsultan.ac.za ([196.13.103.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA10984 for ; Mon, 20 Dec 1999 09:00:27 -0500 Received: from wpogate.mlsultan.ac.za (wpogate.campus.mlsultan.ac.za [196.13.102.11]) by mlsultan.ac.za (AIX4.2/UCB 8.7/8.7.1) with SMTP id OAA07946 for ; Mon, 20 Dec 1999 14:43:32 +0200 (USAST) Received: from MLSTGW-Message_Server by wpogate.mlsultan.ac.za with Novell_GroupWise; Mon, 20 Dec 1999 14:57:19 +0200 Message-Id: X-Mailer: Novell GroupWise 5.5.2 Date: Mon, 20 Dec 1999 14:56:41 +0200 From: "Thishana Singh" To: Subject: Information on Cage Lactams Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Disposition: inline Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id JAA10985 Dear CCLers I am looking for information on cage lactams particularly 8,11-dihydroxy-pentacyclo-undecane lactam. Any literature that deals with the synthesis of the above compound will be helpful. Also, if anyone knows if any computational work has been carried out on the mechanistic pathway of this particular lactam. I would really appreciate it. Thank you. Thishana Singh Dept. of Chemistry ML Sultan Technikon Durban South Africa email : singht@wpo.mlsultan.ac.za From chemistry-request@server.ccl.net Tue Dec 21 19:02:36 1999 Received: from lrz.uni-muenchen.de (lsajca1-ar3-012-122.biz.dsl.gtei.net [4.3.12.122]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id TAA20585 for ; Tue, 21 Dec 1999 19:02:36 -0500 Received: (from eugene.leitl@localhost) by lrz.uni-muenchen.de (8.8.8/8.8.8) id PAA03413; Tue, 21 Dec 1999 15:53:24 -0800 From: Eugene Leitl MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Message-ID: <14432.4848.113251.17212@lrz.uni-muenchen.de> Date: Tue, 21 Dec 1999 15:53:20 -0800 (PST) To: , Subject: Athlon K7 chemistry benchmarks X-Mailer: VM 6.71 under 21.1 (patch 4) "Arches" XEmacs Lucid Very interesting results for g98 and CHARMm http://www.cpureview.com/art_k7sci1_a.html