From M.T.Storr@reading.ac.uk Mon Apr 6 08:22:39 1998 Received: from sumh1.rdg.ac.uk for M.T.Storr@reading.ac.uk by www.ccl.net (8.8.3/950822.1) id HAA22778; Mon, 6 Apr 1998 07:25:01 -0400 (EDT) Received: from INDYM (actually host scsgindm) by sumh1.rdg.ac.uk; Mon, 6 Apr 1998 12:24:43 +0100 Received: from INDYM by INDYM via SMTP (940816.SGI.8.6.9/920502.SGI) for id MAA15340; Mon, 6 Apr 1998 12:24:37 +0100 Sender: marks@reading.ac.uk Message-ID: <3528BB75.7DE1@rdg.ac.uk> Date: Mon, 06 Apr 1998 12:24:37 +0100 From: marks Organization: Reading University X-Mailer: Mozilla 3.01Gold (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Water Paper Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear All, I have recently come back from a conference where it was suggested that a good paper to look at for water models is the paper by Bernal and Fowler. I have so far been unable to track this down and was wondering if anyone knows the reference. Many Thanks Mark *~~~~~~~~~~~~~~~~~~~~~~~~~~~*~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~* Mark T. Storr, *~~~~~~~~~~~~~~~~~~~~~~~~~~~*~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~* Department of Chemistry Tel: (+44) 0118 9875123 Extn. 7415 University of Reading Fax: (+44) 0118 9316331 Whiteknights Pager: 0336 738839 READING Email: M.T.Storr@reading.ac.uk RG6 6AD U.K. *~~~~~~~~~~~~~~~~~~~~~~~~~~~*~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~* Experience is the name that everyone gives to his mistakes - Wilde *~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~* From gostowskir@apsu01.apsu.edu Mon Apr 6 10:22:40 1998 Received: from apsu02.apsu.edu for gostowskir@apsu01.apsu.edu by www.ccl.net (8.8.3/950822.1) id KAA23870; Mon, 6 Apr 1998 10:16:55 -0400 (EDT) Received: from gostowskir.apsu.edu by APSU02.APSU.EDU (PMDF V5.1-4 #16785) with ESMTP id <01IVJL8LBLAO0022BY@APSU02.APSU.EDU> for chemistry@www.ccl.net; Mon, 6 Apr 1998 09:15:36 CST Date: Mon, 06 Apr 1998 09:18:30 -0500 From: Rudy Gostowski Subject: symmetry line for GAMESS To: CCL LIST Message-id: <01IVJL8LCBTE0022BY@APSU02.APSU.EDU> MIME-version: 1.0 X-Mailer: Microsoft Internet Mail 4.70.1161 Content-type: text/plain; charset=ISO-8859-1 Content-transfer-encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal I want to thank everyone for responding to my question about the symmetry line in GAMESS. I am obviously an experimentalist wanting to do SOME computations. I appoligize for my lack of understanding in the area. Everyone that responded was quite helpful. PLEASE STOP SENDING NOW. I HAVE MORE THAN ENOUGH INFO !!! I will summarize the answers and send it to the list. Thanks again, Rudy Rudy Gostowski Department of Chemistry Austin Peay State University Box 4547 Clarksville, TN 37044 931-648-7624 FAX 931-648-5996 gostowskir@apsu01.apsu.edu From dqujfm0@PS.UIB.ES Mon Apr 6 11:22:41 1998 Received: from lofre for dqujfm0@PS.UIB.ES by www.ccl.net (8.8.3/950822.1) id LAA24351; Mon, 6 Apr 1998 11:13:05 -0400 (EDT) X400-Received: by /PRMD=iris/ADMD=mensatex/C=es/; Relayed; Mon, 6 Apr 1998 17:09:08 UTC+0100 Date: Mon, 6 Apr 1998 17:09:08 UTC+0100 X400-Originator: dqujfm0@PS.UIB.ES X400-Recipients: non-disclosure:; X400-Content-Type: P2-1984 (2) X400-MTS-Identifier: [/PRMD=iris/ADMD=mensatex/C=es/;980406170908] Content-Identifier: 455 From: Juan Frau To: Message-ID: <455*dqujfm0@PS.UIB.ES> Subject: ZPE Reference MIME-Version: 1.0 (Generated by Ean X.400 to MIME gateway) Hi everybody Does anybody know the complete reference of the Pople's paper where he uses a correction for the ZPE-RHF energy to get a ZPE-MP2 energy? I think this factor is 0.829, but I don not know the reference. Thands in advance #include footnote.mail From heacm@jazz.ucc.uno.edu Mon Apr 6 13:22:42 1998 Received: from jazz.ucc.uno.edu for heacm@jazz.ucc.uno.edu by www.ccl.net (8.8.3/950822.1) id MAA25283; Mon, 6 Apr 1998 12:42:01 -0400 (EDT) Received: from slater (slater.chem.uno.edu) by jazz.ucc.uno.edu (PMDF V5.0-4 #11893) id <01IVJQC11EGG938H0J@jazz.ucc.uno.edu>; Mon, 06 Apr 1998 11:41:10 -0600 (CST) Date: Mon, 06 Apr 1998 11:37:50 -0500 From: Howard Alper Subject: Re: CCL:Water Paper Sender: heacm@jazz.ucc.uno.edu To: marks Cc: heacm@jazz.ucc.uno.edu, CHEMISTRY@www.ccl.net Message-id: <352904DE.167E@jazz.ucc.uno.edu> Organization: University of New Orleans MIME-version: 1.0 X-Mailer: Mozilla 3.0 (X11; U; AIX 1) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit References: <3528BB75.7DE1@rdg.ac.uk> Mark, I know of one paper by Bernal and Fowler, on water. The reference is: J. D. Bernal and R. H. Fowler, J. Chem. Phys. 1, 505 (1933). I hope this article is of help. Howard Alper marks wrote: > > Dear All, > > I have recently come back from a conference where it was suggested that > a good paper to look at for water models is the paper by Bernal and > Fowler. I have so far been unable to track this down and was wondering > if anyone knows the reference. > > Many Thanks > > Mark > *~~~~~~~~~~~~~~~~~~~~~~~~~~~*~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~* > Mark T. Storr, > *~~~~~~~~~~~~~~~~~~~~~~~~~~~*~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~* > Department of Chemistry Tel: (+44) 0118 9875123 Extn. 7415 > University of Reading Fax: (+44) 0118 9316331 > Whiteknights Pager: 0336 738839 > READING Email: M.T.Storr@reading.ac.uk > RG6 6AD > U.K. > *~~~~~~~~~~~~~~~~~~~~~~~~~~~*~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~* > Experience is the name that everyone gives to his mistakes - Wilde > *~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~* > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: M.T.Storr@reading.ac.uk > -- Original Sender From: Address: M.T.Storr@reading.ac.uk > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html -- Howard E. Alper, Ph.D. Dept. of Chemistry and The Advanced Materials Research Institute University of New Orleans New Orleans, LA 70148 504-280-7216 - Helping molecules find happiness for almost a 5th of a century. From cyrillo@ifi.unicamp.br Mon Apr 6 17:22:44 1998 Received: from ifi.unicamp.br for cyrillo@ifi.unicamp.br by www.ccl.net (8.8.3/950822.1) id RAA27972; Mon, 6 Apr 1998 17:19:52 -0400 (EDT) Received: from dfa01.ifi.unicamp.br (dfa01 [143.106.6.152]) by ifi.unicamp.br (8.8.8/8.8.8) with ESMTP id SAA07342 for ; Mon, 6 Apr 1998 18:24:02 -0300 (BSC) Received: (from cyrillo@localhost) by dfa01.ifi.unicamp.br (8.6.9/8.6.9) id TAA04091 for CHEMISTRY@www.ccl.net; Mon, 6 Apr 1998 19:28:32 -0300 From: Marcio Cyrillo - pos Message-Id: <199804062228.TAA04091@dfa01.ifi.unicamp.br> Subject: General question about keywords. To: CHEMISTRY@www.ccl.net (Lista de Quimica) Date: Mon, 6 Apr 1998 19:28:31 -0300 (BSC) X-Mailer: ELM [version 2.4 PL24] Content-Type: text Dear CCLers, I am preparing a utility (windows 95) that deals with keywords of many computational chemistry programs. This program is going to be freeware so I need your help to make it as usefull as possible. Send me please lists of keywords (complete ones if possible) from the softwares commonly used in your daily research like mopac, spartan, gaussian, etc. I will try my best to build another useful and friendly program. For whom who is interested to see my work as a programmer, please refer to the following link and download HyperSpin, a HyperChem add-on to perfom conformational search of dihedrals. The pack also includes a logviewer for HC, and a HyperRemote module that helps develpers to deal with DDE messages. http://www.ifi.unicamp.br/~cyrillo/hyperspin/hspin.html (a new version with some bugs fixed and a better logviewer will be available soon) Thans in advance for your help, best regards, Marcio Cyrillo. From tvd@msi.com Mon Apr 6 20:22:46 1998 Received: from bioc1.msi.com for tvd@msi.com by www.ccl.net (8.8.3/950822.1) id TAA29223; Mon, 6 Apr 1998 19:37:29 -0400 (EDT) Received: by bioc1.msi.com (931110.SGI/930416.SGI) for CHEMISTRY@www.ccl.net id AA29017; Mon, 6 Apr 98 16:22:25 -0700 Received: from biff.msi.com(146.202.0.225) by bioc1.msi.com via smap (V2.0) id xma028999; Mon, 6 Apr 98 16:22:19 -0700 Received: from win95-pc.msi.com by biff.biosym.com (4.1/SMI-4.1) id AA10530; Mon, 6 Apr 98 16:20:03 PDT Message-Id: <3.0.32.19980406162342.00bb647c@146.202.0.225> X-Sender: tvd@146.202.0.225 X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Mon, 06 Apr 1998 16:23:43 -0700 To: CHEMISTRY@www.ccl.net From: Ton van Daelen Subject: Cerius2 Software Developer's Kit training course Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Hi all - Molecular Simulations will be offering a two day workshop on the Cerius2 software developer's kit (SDK) in its Cambridge UK office on May 14-15. This event is aimed at scientists and programmers developing chemistry applications. Both novices and expert users of MSI products are invited. The course is limited to 20 participants. The first day will cover the basics of code development using the SDK. Attendees will learn how to add a graphical front-end to in-house codes to facilitate the process of setting up a calculation and analyzing results. On the second day attendees can work on a realistic application in collaboration with MSI's SDK training staff. This is a very practically oriented workshop targeted towards delivering a working interface to an external program by the end of the course. Look for more information at http://www.msi.com/info/training/training_schedule.html Regards - Ton Ton van Daelen, Ph.D. Product Manager Software Developer's Kit __o E: tvd@msi.com _`\<,_ Molecular Simulations, Inc P: -1-619-546-5329 (*)/ (*) 9685 Scranton Road F: -1-619-458-0136 /\/\/\/\/\/\ San Diego, CA 92121 W: http://www.msi.com - Check out What's New in SDK on the SDK web pages at http://www.msi.com/support/sdk/ - A free Cerius2 interface to the program GRID is now available. Download it from the SDK website