From chemistry-request@server.ccl.net Thu Aug 19 03:02:48 1999 Received: from fen.bilkent.edu.tr (leo.fen.bilkent.edu.tr [139.179.97.92]) by server.ccl.net (8.8.7/8.8.7) with SMTP id DAA19662 for ; Thu, 19 Aug 1999 03:02:45 -0400 Received: from pinar.fen.bilkent.edu.tr by fen.bilkent.edu.tr (5.65c/1.4IDA) id AA07397; Thu, 19 Aug 1999 10:04:46 +0400 Received: by pinar.fen.bilkent.edu.tr (SMI-8.6/SMI-SVR4) id KAA05601; Thu, 19 Aug 1999 10:03:08 +0300 Date: Thu, 19 Aug 1999 07:03:08 +0000 (GMT) From: Ulrike Salzner To: "E. Lewars" Cc: chemistry@ccl.net Subject: Re: CCL:C-13 NMR SHIFT AND CHARGE ON THE ATOM (?) In-Reply-To: <199908182318.TAA04765@alchemy.chem.utoronto.ca> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII L. M. Tilbert, M. E. Ogle, JACS, 1990, 112, 9519-9527. Best wishes, Uli Salzner =================================================================== Dr. Ulrike Salzner Department of Chemistry Tel.: (312) 290-2122 Bilkent University Fax.: (312) 266-5097 06533 Bilkent, Ankara e-mail: salzner@fen.bilkent.edu.tr Turkey ==================================================================== On Wed, 18 Aug 1999, E. Lewars wrote: > 1999 August 18 > > Hello, > > I would appreciate it if someone could give me a reference to a paper or two > showing the relationship between C-13 chemical shift (exp. or calc.) and the > calculated charge (electrostatic potential, Lowdin, Mulliken, whatever) on the > atom (if you plot NMR shift vs. calc. charge do you get a straight line, a > hopeless scatter, or what?). > > Thanks very much > 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 Thu Aug 19 10:37:08 1999 Received: from gatekeeper.bnfl.co.uk (gatekeeper.bnfl.co.uk [193.35.7.249]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA22279 for ; Thu, 19 Aug 1999 10:37:05 -0400 From: Scott.L.Owens@bnfl.com Received: by gatekeeper.bnfl.co.uk; id PAA15467; Thu, 19 Aug 1999 15:30:35 +0100 (BST) Received: from ant008-mailsweeper(10.128.8.60) by gatekeeper.bnfl.co.uk via smap (3.2) id xmaa15333; Thu, 19 Aug 99 15:30:09 +0100 Received: from ASN027.bnfl.com (unverified) by ANT008.SPR.BNFL.COM (Content Technologies SMTPRS 2.0.15) with ESMTP id for ; Thu, 19 Aug 1999 15:40:40 +0100 Received: from BNotesMTA1.sell.bnfl.com ([10.10.1.149]) by ASN027.bnfl.com (8.8.5/8.8.5) with SMTP id PAA29542 for ; Thu, 19 Aug 1999 15:31:44 +0100 (BST) Received: by BNotesMTA1.sell.bnfl.com(Lotus SMTP MTA v4.6.1 (569.2 2-6-1998)) id 002567D2.00554737 ; Thu, 19 Aug 1999 15:31:27 +0000 X-Lotus-FromDomain: BNFL To: CHEMISTRY@ccl.net Message-Id: <002567D2.00543DF5.00@BNotesMTA1.sell.bnfl.com> Date: Thu, 19 Aug 1999 15:31:14 +0000 Subject: QM calcs of H2/H2O mixtures MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Disposition: inline Hi there, have any of you out there ever done any high temperature QM calculations of H2/H2O mixtures? If anyone has, any references they could point me at would be most appreciated. I have performed some periodic MD/DFT simulations with Dmol3, using the Harris functional approximation, and the results are surprising. So I would like to confirm that I am not making any stupid assumptions! I realise that using DFT/Harris functional is not the most accurate method for doing this type of calculation, but I am hoping that it will at least be chemically sensible (for MD purposes) as I hope to introduce other molecules into the mixture. Thanks in anticipation. Scott Owens From chemistry-request@server.ccl.net Thu Aug 19 12:06:37 1999 Received: from mailserv.mta.ca (root@mailserv.mta.ca [138.73.101.5]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA22703 for ; Thu, 19 Aug 1999 12:06:37 -0400 Received: from m0612.mta.ca (host-22-237.mta.ca [138.73.22.237]) by mailserv.mta.ca (8.9.3/8.9.3) with SMTP id NAA23609 for ; Thu, 19 Aug 1999 13:02:24 -0300 (ADT) Message-Id: <3.0.5.32.19990819130622.007b92b0@mailserv.mta.ca> X-Sender: mculf@mailserv.mta.ca X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.5 (32) Date: Thu, 19 Aug 1999 13:06:22 -0300 To: chemistry@ccl.net From: Miroslava Culf Subject: Equations on the internet - answers Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" The original question was: > > I would like to find out what is the best way in your opinion to publish > equations on Internet? > What programs do you use for publishing documents with equations on the web. Thanks to Iraj Daizadeh, Jochen, William R. Smith, T. Daniel Crawford, Ryszard Czerminski, Kirk Peterson, Huub van Dam, Eugene Leitl and Kieran F Lim for answers. Recommended programs were: Tex and LaTeX to do the writing ( http://www.tug.org ), and then produce html or PDF by latex2html or pdfLaTeX (http://cbl.leeds.ac.uk/nikos/tex2html/doc/latex2html/latex2html.html) ...use your word processor of choice, i.e., Word or LaTex, convert into pdf format (Adobe Postscript). ... Web applets (e.g. WebTex) that deal with mathematical equations. In principle these work nicely, but they load very slowly. equation editor (Expressionist) to create equations which can be copy-and-paste into a WYSIWYG html editor (Adobe PageMill) which automatically converts the pasted image into a .gif image I (MC) also found a program called MathType (http://www.mathtype.com/features/samples/default.stm) but I haven't used it yet. Mira ____________________________________________________________ Miroslava Culf, Ph.D. 65 York St. Computer Services Department/Chemistry Department Mount Allison University Sackville, NB E4L 1E4 Canada e-mail: mculf@mta.ca tel. 506-364-2411 www.mta.ca ____________________________________________________________ From chemistry-request@server.ccl.net Thu Aug 19 10:52:10 1999 Received: from www0g.netaddress.usa.net (www0g.netaddress.usa.net [204.68.24.36]) by server.ccl.net (8.8.7/8.8.7) with SMTP id KAA22402 for ; Thu, 19 Aug 1999 10:52:09 -0400 Received: (qmail 7741 invoked by uid 60001); 19 Aug 1999 14:47:58 -0000 Message-ID: <19990819144758.7740.qmail@www0g.netaddress.usa.net> Received: from 204.68.24.36 by www0g via web-mailer(M3.3.0.24) on Thu Aug 19 14:47:58 GMT 1999 Date: 19 Aug 99 15:47:58 BST From: Kevin Kincaid To: chemistry@ccl.net Subject: G98W problems X-Mailer: USANET web-mailer (M3.3.0.24) Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id KAA22403 Hello all! I have had some problems running G98W on a Win98 (FAT32) machine. It installs successfully and I can start G98W, but anytime I try and run any jobs it throws out the following error messages : ----- GetLastError %1 is not a valid Win32 application Severe Error Message CreateProcess d:\G98W\l1.exe returned with error code 193 Severe Error Message Execution of program: d:\G98W\l1.exe failed with error code 0. ------ Anyone have any ideas on how to get around the problem? Thanks, Kevin. ____________ Kevin Kincaid chemistry.forums@usa.net Dublin City University, Ireland ____________________________________________________________________ Get free email and a permanent address at http://www.netaddress.com/?N=1 From chemistry-request@server.ccl.net Thu Aug 19 12:14:01 1999 Received: from si.fi.ameslab.gov (si.fi.ameslab.gov [147.155.20.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id MAA22755 for ; Thu, 19 Aug 1999 12:14:00 -0400 Received: (from pradipta@localhost) by si.fi.ameslab.gov (AIX4.2/UCB 8.7/8.7) id LAA26964 for chemistry@ccl.net; Thu, 19 Aug 1999 11:13:59 -0500 (CDT) From: Pradipta Bandyopadhyay Message-Id: <199908191613.LAA26964@si.fi.ameslab.gov> Subject: first solvation shell of glycine! To: chemistry@ccl.net (CCL) Date: Thu, 19 Aug 1999 11:13:59 -0500 (CDT) X-Mailer: ELM [version 2.4 PL25] Content-Type: text Hi, I would like to know the no. of water molecules ( and their positions) in the first solvation shell of GLYCINE in aqueous solution. Can anyone tell me about some calculations/experimental results about this? Also, in general what is best source of knowing the first solvation shell of any solute? I shall summarize the replies. Thanks. Pradipta -- ***************************************** * Dr. Pradipta Bandyopadhyay * * AMES LAB * * Department of Chemistry * * Iowa State Unievrsity * * Ames, IA 50011 * * USA * * e-mail: pradipta@si.fi.ameslab.gov * * Phone : 515-294-4604 (Lab) * * : 515-232-8067 (Residence) * * Fax : 515-294-0105 * * URL: http://www.msg.ameslab.gov/ * * Group/pradipta/index.html * ***************************************** ------------------------------------------------------------------------------ ...FOR AFTERWARDS A MAN FINDS PLEASURE IN HIS PAINS, WHEN HE HAS SUFFERED LONG AND WANDERED FAR. -- HOMER ------------------------------------------------------------------------------ From chemistry-request@server.ccl.net Thu Aug 19 14:59:52 1999 Received: from ciencias.ciencias.unal.edu.co (root@ciencias.unal.edu.co [168.176.9.40]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA23362 for ; Thu, 19 Aug 1999 14:59:32 -0400 Received: from mentecolectiva.com (mitilene.invbasic.unal.edu.co [168.176.51.11] (may be forged)) by ciencias.ciencias.unal.edu.co (8.9.1/8.9.1) with ESMTP id NAA29956; Thu, 19 Aug 1999 13:41:55 -0500 Message-ID: <37BC4CF8.AA17DF6A@mentecolectiva.com> Date: Thu, 19 Aug 1999 13:29:12 -0500 From: Mauricio Esguerra Organization: Grupo de =?iso-8859-1?Q?Qu=EDmica=20Te=F3rica?= X-Mailer: Mozilla 4.5 [es] (Win95; I) X-Accept-Language: es MIME-Version: 1.0 To: Richard Wood CC: computational chemistry list Subject: Re: CCL:I need a program References: Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit Richard Wood escribió: > Hi all- > Does anyone know of a program that can take an x by x matrix and make > a surface plot of the data? I am seeking the kind of plot that you see > when you look at a potential energy surface, for example. I've tried > Matlab, but it doesn't produce a surface of the kind I'm looking for, at > least not with REAL data. Hopefully said program is either free or > inexpnsive. > > Thanks, > Richard Hello Richard, You can try Gnuplot I am not sure of the www address where you can get it at but I know that it is freeware(or shareware, not quite sure). It is very easy to use and you can give it indications for to get contour lines projected to plane from the 3D plot of your surface. Mauricio Esguerra N. Grupo de Quimica Teorica Facultad de Ciencias Universidad Nacional de Colombia From chemistry-request@server.ccl.net Thu Aug 19 22:01:57 1999 Received: from hermes.fju.edu.tw (hermes.fju.edu.tw [140.136.196.150]) by server.ccl.net (8.8.7/8.8.7) with SMTP id WAA25411 for ; Thu, 19 Aug 1999 22:01:55 -0400 Received: by hermes.fju.edu.tw (AIX 3.2/UCB 5.64/4.03) id AA11485; Fri, 20 Aug 1999 09:53:01 +0800 Date: Fri, 20 Aug 1999 09:53:01 +0800 From: shin@hermes.fju.edu.tw (Shin-Inn Chen) Message-Id: <9908200153.AA11485@hermes.fju.edu.tw> To: chemistry@server.ccl.net Subject: transition dipole moment dear netter: does anyone can point me to a program that can calculate transition dipole moment between two Slater determinants or between two orbitals? any hint will be appreciated! e-mail: shin@hermes.fju.edu.tw shin 1999/8/20