From chemistry-request@server.ccl.net Mon Nov 27 19:28:42 2000 Received: from chemsun.chem.umn.edu (chemsun.chem.umn.edu [128.101.157.2]) by server.ccl.net (8.8.7/8.8.7) with SMTP id TAA04848 for ; Mon, 27 Nov 2000 19:28:42 -0500 Received: (qmail 39964 invoked by uid 1120); 27 Nov 2000 18:28:40 -0600 Date: Mon, 27 Nov 2000 18:28:40 -0600 (CST) From: Lakshmi Devi Kesavan To: "'chemistry@ccl.net'" Subject: CCL: Sigma value for the Carbons in TMS In-Reply-To: <805AD25D3702D311805900062B004E42BD0923@keeper.ludwig.edu.au> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII I am doing NMR calculations using gaussian98 to calculate the chemical shift of a molecule. I am using HF/6-31G* level to do the calculation. I was wondering if I can get the sigma value for the carbons in TMS from any database on the net or someplace so that I donot have to calculate them myself. And it will be also be helpful if someone can point out the availability of any database of NMR parameters calculated using ab-initio methods. I shall summarize the responses. Thanking you all in advance, Devi Kesavan ************************* Lakshmi S Devi Kesavan Graduate Student 1622, Carl Street, Department of Chemistry Apt # 307 207, Pleasant Street S.E, St. Paul, MN-55108 University of Minnesota Minneapolis, MN 55455-0431 Off # : 612-625-5325 ************************* From chemistry-request@server.ccl.net Tue Nov 28 09:20:51 2000 Received: from server.biokemi.su.se (server.biokemi.su.se [130.237.179.5]) by server.ccl.net (8.8.7/8.8.7) with SMTP id JAA09262 for ; Tue, 28 Nov 2000 09:20:50 -0500 Received: from mail.biokemi.su.se (unverified [130.237.179.175]) by server.biokemi.su.se (EMWAC SMTPRS 0.83) with SMTP id ; Tue, 28 Nov 2000 15:25:30 +0100 Sender: zhang@ccl.net Message-ID: <3A23BF30.C9185C29@mail.biokemi.su.se> Date: Tue, 28 Nov 2000 15:20:32 +0100 From: Xiao-Ping Zhang Reply-To: zhang@biokemi.su.se X-Mailer: Mozilla 4.72 [en] (X11; U; Linux 2.2.14-12 i686) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: MacImdad license Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi, We are using MacImdad 5.2 for demostration. I wonder if the program is still available or if there is a new version (or upgrade). We may buy 1-2 new license(s) if it is avaialble and supported. Who I should contact (the address MAG@CELLBIO.STANFORD.EDU seems doe not work). Thank you advance for your help. Sincerely yours, Xiao-Ping Zhang ****************************** Xiao-Ping Zhang Department of Biochemistry Arrhenius Laboratories of Natural Sciences Stockholm Universities 106 91 Stockholm Sweden Phone: 046-08-162472 /162582 Fax: 046-08-153679 e-mail: zhang@biokemi.su.se From chemistry-request@server.ccl.net Tue Nov 28 10:52:33 2000 Received: from ivory.trentu.ca (trentu.ca [192.75.12.103]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA09591 for ; Tue, 28 Nov 2000 10:52:32 -0500 Received: from trentu.ca ([204.225.13.50]) by trentu.ca (PMDF V5.2-32 #29543) with ESMTP id <01JX2KF749FW000JG0@trentu.ca> for chemistry@ccl.net; Tue, 28 Nov 2000 10:52:06 EST Date: Tue, 28 Nov 2000 10:57:13 -0500 From: elewars Subject: visualizing vibrations To: chemistry@ccl.net Message-id: <3A23D5D9.8002574@trentu.ca> MIME-version: 1.0 X-Mailer: Mozilla 4.7 [en] (WinNT; I) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit X-Accept-Language: en P. Vitorge asked for a free or cheap program to visualize Gaussian vibrations. A free program for PCs is MolWin. Look in the CCL archives, as I gave info' on this program a couple years ago. Another program (besides GaussView and HyperChem) is MolVib, made by Serena Software, the company best known, perhaps, for PC Model; but I don't know how much this costs. E. Lewars ===== From chemistry-request@server.ccl.net Tue Nov 28 13:24:37 2000 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA10523 for ; Tue, 28 Nov 2000 13:24:37 -0500 Received: from gap.cco.caltech.edu (gap.cco.caltech.edu [131.215.139.43]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id NAA10122 for ; Tue, 28 Nov 2000 13:24:20 -0500 (EST) Received: (from news@localhost) by gap.cco.caltech.edu (8.9.3/8.9.3) id KAA23324; Tue, 28 Nov 2000 10:24:04 -0800 (PST) To: mlist-chemistry@nntp-server.caltech.edu Path: news From: "Richard P. Muller" Newsgroups: mlist.chemistry Subject: Re: CCL:visualizing vibrations Date: Tue, 28 Nov 2000 10:22:01 -0800 Organization: California Institute of Technology, Pasadena Lines: 27 Message-ID: <3A23F7C9.1C0BDA60@wag.caltech.edu> References: NNTP-Posting-Host: dhcp-26-200.wag.caltech.edu Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Mailer: Mozilla 4.76 [en] (Windows NT 5.0; U) X-Accept-Language: en Has anyone mentioned Moldens yet? It does a nice job of visualizing normal modes. I've written a little python script to convert Jaguar normal modes to the Molden format, which is available at: http://www.wag.caltech.edu/home/rpm/notes/molden/. Maybe someone can modify it to convert Gaussian modes. I'd be glad to help, but it's been years since I've used Gaussian. elewars wrote: > > P. Vitorge asked for a free or cheap program to visualize Gaussian > vibrations. > > A free program for PCs is MolWin. Look in the CCL archives, as I gave > info' on this program a couple years ago. > > Another program (besides GaussView and HyperChem) is MolVib, made by > Serena Software, the company best known, perhaps, for PC Model; but I > don't know how much this costs. > > E. Lewars > ===== > > -= 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 Tue Nov 28 13:24:38 2000 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA10528 for ; Tue, 28 Nov 2000 13:24:38 -0500 Received: from gap.cco.caltech.edu (gap.cco.caltech.edu [131.215.139.43]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id NAA10124 for ; Tue, 28 Nov 2000 13:24:21 -0500 (EST) Received: (from news@localhost) by gap.cco.caltech.edu (8.9.3/8.9.3) id JAA22136; Tue, 28 Nov 2000 09:50:51 -0800 (PST) To: mlist-chemistry@nntp-server.caltech.edu Path: news From: "Richard P. Muller" Newsgroups: mlist.chemistry Subject: Re: CCL:Atkins Lecture Date: Tue, 28 Nov 2000 09:48:49 -0800 Organization: California Institute of Technology, Pasadena Lines: 64 Message-ID: <3A23F001.31F68A9F@wag.caltech.edu> References: NNTP-Posting-Host: dhcp-26-200.wag.caltech.edu Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Mailer: Mozilla 4.76 [en] (Windows NT 5.0; U) X-Accept-Language: en I was at Oxford 16 years ago, and it was Atkins' quantum chemistry and quantum mechanics lecture series that made me decide to spend my life doing electronic structure theory. I thoroughly enjoyed the Atkins lecture on the web that Alexandre pointed out (at http://webcast.in2p3.fr/pif6/programme.html, for those coming to the thread late). It captured Atkins' charm and grace with the topic, and reminded me why I was so excited by his lectures all those years ago. Rick Eric Scerri wrote: > > Thank you Alexandre for the reference to the Atkins lecture. > > I just listened/watched it. Apart from being mildly entertaining > because of Atkins' irritation with the projectionist and apart from > giving a historical overview of the field (much of it well known) the > lecture offers nothing new. > > I have an article on Atkins' views on electronic structure and his > views on the periodicity of the elements > which was published in "Foundations of Chemistry". I would be happy > to send this to anyone who might be interested. It is a pdf file. > The last time I did this I was informed that many people use Unix and > so could not read it. In case you can here it is. Atkins informs me > that me might reply to this if he can find the time! > > I was also amused by the cavalier style in which Atkins declares that > as a result of the accurate calculations on He in 1958 "That was it > for atoms" and we could then move on to molecules. > > Also his equally cavalier mention of Clementi's introduction of small > 'refinements' such as correlation energy. > > And this was after making the standard jokes about the remark by > Dirac whereby all of chemistry is in principle solved. > > regards, > > ------------------------------------------------------------------------ > Name: Atkins_critique.pdf > Atkins_critique.pdf Type: Acrobat (application/pdf) > Encoding: base64 > > ------------------------------------------------------------------------ > -- > Eric Scerri , > Visiting Professor, > UCLA, > Department of Chemistry & Biochemistry, > 607 Charles E. Young Drive East, > Los Angeles, CA 90095-1569 > USA > > E-mail : scerri@chem.ucla.edu > tel: 310 206 7443 > fax: 310 206 2061 > Web Page: http://www.chem.ucla.edu/dept/Faculty/scerri/index.html > > Editor of Foundations of Chemistry > http://www.wkap.nl/journalhome.htm/1386-4238 > > Also see International Society for the Philosophy of Chemistry > http://www.georgetown.edu/earleyj/ISPC.html