From kruger@scifs1.und.ac.za Wed Mar 4 02:15:39 1998 Received: from Raven.und.ac.za for kruger@scifs1.und.ac.za by www.ccl.net (8.8.3/950822.1) id CAA08969; Wed, 4 Mar 1998 02:11:17 -0500 (EST) Received: from scifs1.und.ac.za (SciFS1.und.ac.za [146.230.240.2]) by Raven.und.ac.za (8.8.3/8.7.3) with ESMTP id JAA05554 for ; Wed, 4 Mar 1998 09:10:41 +0200 (SAT) Received: from SCIFS1/SpoolDir by scifs1.und.ac.za (Mercury 1.31); 4 Mar 98 09:10:47 +0200 Received: from SpoolDir by SCIFS1 (Mercury 1.31); 4 Mar 98 09:10:26 +0200 From: "Mr HG Kruger" Organization: University of Natal - Durban To: Comp-Chem-List Date: Wed, 4 Mar 1998 09:10:21 GMT+0200 Subject: hydration enthalpy of H+ X-Confirm-Reading-To: "Mr HG Kruger" X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail for Windows (v2.32a) Message-ID: <2645BF57E51@scifs1.und.ac.za> Dear colleaques, I am trying to calculate the hydration enthalpy of H+ using a periodic box. (semiempirical PM3). The value according to literature should be -260.5 kcal/mol. Without solvent box the total net effect for H.....H2O+ is -141.1 kcal/mol [ H+ (353.6) + H2O (-53.5) = H......H2O+ (159.0) ] Total effect = 159.0 - (353.6 + 53.5) = -141.1 kcal/mol With solvent box including 15 H2O molecules and H3O+ one gets: H+ (353.6) + 16 H2O (16 * -53.5) = H.....H2O+ + 15 H2O (-733.5) Total effect = -733.5 - (353.6 + (16*-53.5)) = -231.1 kcal/mol (which seems quite close to the experimental value of -260 kcal/mol for the hydration enthalpy of H+) If one use a different approach/equation: H3O+ (159) + 15H2O (15 * -53.5) = H3O+ solvated in 15H2O (-733.5) Total effect = -733.5 - (159 + (15* -53.5)) = -90 kcal/mol I then used H+ alone in a solvent box of 31 water molecules: H+ (353.6) + 31H2O (31* -53.5) = H+ solvated (-1693.5) Total effect = -1693.5 - (353.6 + (31 * -53.5)) = -388.6 (Note that if one optimise the solvated H+ one of the water molecules would move close to the H+ ion (H-O distance 0.98 Amstrong) ie H3O+ forms.) I would be glad to get advice on the best approach to calculate the hydration enthalpy of H+ using a solvent box. Thanks for your time. Gert Kruger __________________________________________________________ Dr HG Kruger, Dept Chemistry, University of Natal, PO Box 18091, Dalbridge 4014, Durban, South Afica Tel +27-31-2602181 Fax +27-31-2603091 Email kruger@scifs1.und.ac.za __________________________________________________________ From gran@classic.chem.msu.su Wed Mar 4 08:15:41 1998 Received: from classic.chem.msu.su for gran@classic.chem.msu.su by www.ccl.net (8.8.3/950822.1) id HAA10113; Wed, 4 Mar 1998 07:24:51 -0500 (EST) From: Received: from classic ( [158.250.32.143] ) by classic.chem.msu.su (Hethmon Brothers Smtpd) ; Wed, 4 Mar 1998 15:24:05 MSK-3MSD-4,3,5,0,7200,10,5,0,10800 Message-Id: <199802041524.0522222.7@classic.chem.msu.su> Return-receipt-to: gran@classic.chem.msu.su Date: Wed, 04 Mar 98 14:40:17 +0300 To: CHEMISTRY@www.ccl.net Subject: The PC GAMESS version 4.4 is available X-Mailer: MR/2 Internet Cruiser Edition for OS/2 v1.27c (Unregistered) Dear PC GAMESS users, I'm glad to inform you that the new version (4.4) of the PC GAMESS has been released and is now available from the official GAMESS www and ftp sites. As compared to the previous public PC GAMESS version 4.3, the main features are: the completely new RHF/ROHF/UHF MP2 energy program; additional GUGA CI Hamiltonian packing; improved memory management (Windows NT specific). For further information, see the URLs http://classic.chem.msu.su/gran/gamess/index.html http://www.msg.ameslab.gov/GAMESS/dist.pc.html (note that most of these enhancements are not turned on by default). Yours sincerely, Alex. A. Granovsky, Moscow State University, Laboratory of Chemical Cybernetics ----------------------------------------------------------- gran@classic.chem.msu.su Wed Mar 04 14:40:00 1998 ----------------------------------------------------------- From jan@mail2.organik.uni-erlangen.de Wed Mar 4 13:15:43 1998 Received: from faui45.informatik.uni-erlangen.de for jan@mail2.organik.uni-erlangen.de by www.ccl.net (8.8.3/950822.1) id NAA12720; Wed, 4 Mar 1998 13:11:59 -0500 (EST) Received: from mail2.organik.uni-erlangen.de (lesath.organik.uni-erlangen.de [131.188.128.10]) by faui45.informatik.uni-erlangen.de (8.8.8/8.1.16-FAU) with ESMTP id TAA28971 for ; Wed, 4 Mar 1998 19:11:54 +0100 (MET) Received: from izar.organik.uni-erlangen.de (izar.organik.uni-erlangen.de [131.188.128.209]) by mail2.organik.uni-erlangen.de (8.8.6/8.1.2-FAU) with ESMTP id TAA08722 for ; Wed, 4 Mar 1998 19:11:33 +0100 (MET) From: Jan Schuur Received: (from jan@localhost) by izar.organik.uni-erlangen.de (8.8.8/8.1.59-FAU) id TAA03945 for CHEMISTRY@www.ccl.net; Wed, 4 Mar 1998 19:11:06 +0100 (MET) Date: Wed, 4 Mar 1998 19:11:06 +0100 (MET) Message-Id: <199803041811.TAA03945@izar.organik.uni-erlangen.de> To: CHEMISTRY@www.ccl.net Subject: Scaling Value for B3LYP with 6-311G* Basis set Hi all, I would like to know the present recommend scaling factor for calculated IR frequencies with the B3LYP functional and the 6-311G* basis set. I'm aware of the value from Scott and Radom of 0.9614 for the B3LYP functional with the 6-31G(d) basis set. The reference therefore is J. Phys. Chem., Vol. 100, No. 41, 1996, p. 16505. Thank you in advance Jan From ijbarani@syr.edu Wed Mar 4 13:22:59 1998 Received: from mailbox.syr.edu for ijbarani@syr.edu by www.ccl.net (8.8.3/950822.1) id MAA12621; Wed, 4 Mar 1998 12:41:51 -0500 (EST) Received: from syr.edu (casehead.cat.syr.edu [128.230.59.14]) by mailbox.syr.edu (8.8.8/8.8.8) with ESMTP id MAA26119 for ; Wed, 4 Mar 1998 12:41:48 -0500 (EST) Message-ID: <34FD91FF.6C619CA3@syr.edu> Date: Wed, 04 Mar 1998 12:40:15 -0500 From: "Igor J. Barani" Organization: Department of Chemistry at Syracuse University X-Mailer: Mozilla 4.04 [en] (WinNT; I) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: Re: CCL Using Linux References: <199711241322.NAA00205@nirvana.uncor.edu> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCL Readers, I have just recently installed Linux on a DEC Alpha and when I compile several programs in fortran on it, they seem to compile to twice the size and require 9 times as long to run than on DEC UNIX. Do you have any idea why this may be so and how I may be able to speed up the processes? Any suggestions would be greatly appreciated. Thank you. Sincerely, Igor Barani -- ________________________________________________ Igor J. Barani, Research Assistant W.M. Keck Center for Molecular Electronics Department of Chemistry at Syracuse University CST 1-014C 111 College Place Syracuse, New York 13244-4100 Email: ijbarani@syr.edu ________________________________________________ From daizadeh@kappa.ucdavis.edu Wed Mar 4 15:15:45 1998 Received: from kappa.ucdavis.edu for daizadeh@kappa.ucdavis.edu by www.ccl.net (8.8.3/950822.1) id PAA13296; Wed, 4 Mar 1998 15:02:09 -0500 (EST) Received: (from daizadeh@localhost) by kappa.ucdavis.edu (950413.SGI.8.6.12/950213.SGI.AUTOCF) id MAA16078; Wed, 4 Mar 1998 12:07:39 -0800 From: "Iraj Daizadeh" Message-Id: <9803041207.ZM16076@kappa.ucdavis.edu> Date: Wed, 4 Mar 1998 12:07:39 -0800 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: CHEMISTRY@www.ccl.net Subject: G94 -> and Cc: guo@indigo.ucdavis.edu Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hello. In g94, how does one deal with extracting and saving the 2 electron integrals in either binary or ascii (memory) and reading them into their own programs. The g94 manuals are rather nebulous when it comes to this matter since in ``modern'' scf calculations these integrals are calculated on the fly. Thank you in advance. Iraj. -- Iraj Daizadeh Department of Chemistry University of California One Shields Ave. Davis, CA 95616-5295 Phone: 530.754.8695 Fax: 530.752.8995 email: daizadeh@kappa.ucdavis.edu From ricky.kendall@pnl.gov Wed Mar 4 21:15:47 1998 Received: from pnl.gov for ricky.kendall@pnl.gov by www.ccl.net (8.8.3/950822.1) id VAA15339; Wed, 4 Mar 1998 21:04:17 -0500 (EST) Received: from odyssey.emsl.pnl.gov by pnl.gov (PMDF V5.1-10 #21283) with ESMTP id <01IUA03IJ97KAZT48Y@pnl.gov> for chemistry@www.ccl.net; Wed, 4 Mar 1998 18:04:11 PST Received: from cagle.pnl.gov (cagle.pnl.gov [130.20.182.49]) by odyssey.emsl.pnl.gov (8.8.5/8.8.5) with ESMTP id SAA07869; Wed, 04 Mar 1998 18:04:09 -0800 (PST) Received: from pnl.gov (localhost [127.0.0.1]) by cagle.pnl.gov (8.8.5/8.8.5) with ESMTP id SAA05623; Wed, 04 Mar 1998 18:04:09 -0800 (PST) Date: Wed, 04 Mar 1998 18:04:09 -0800 From: "Ricky A. Kendall" Subject: West Coast Theoretical Chemistry Conference Sender: ricky.kendall@pnl.gov To: chemistry@www.ccl.net Message-id: <34FE0819.636951E4@pnl.gov> Organization: William R. Wiley, Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory MIME-version: 1.0 X-Mailer: Mozilla 4.04 [en] (X11; U; SunOS 5.5.1 sun4u) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit Hello All, The 1998 West Coast Theoretical Chemistry Conference (WCTCC'98) meeting will be at Pacific Northwest National Laboratory on June 21-23 (standard 2.5 day format, 1/2 day Sunday). Registration information and details are available at the following URL http://www.emsl.pnl.gov:2080/docs/wctcc98 Note: Don't forget the ":2080" or you will run into our firewall! Please register and submit your abstract on the Web at your earliest convenience. Also, please redistribute this information to all who might be interested in our meeting!! Thanks for your interest and we hope to see you in June. Regards, Ricky Kendall Rene Corrales Thom H. Dunning, Jr. David A. Dixon Michel Dupuis Administrative Coordinator: Sheri Perkins