From chemistry-request@server.ccl.net Fri Apr 20 10:00:44 2001 Received: from mercury.chem.nwu.edu (rassolov@[129.105.116.2]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3KE0iI10120 for ; Fri, 20 Apr 2001 10:00:44 -0400 Received: from localhost (rassolov@localhost) by mercury.chem.nwu.edu (8.11.3/8.11.3) with ESMTP id f3KE0iS04892 for ; Fri, 20 Apr 2001 09:00:44 -0500 (CDT) Date: Fri, 20 Apr 2001 09:00:44 -0500 (CDT) From: Vitaly Rassolov X-X-Sender: To: Computational Chemistry List Subject: Re: CCL:Electronic version of the G2 data set Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Check out http://chemistry.anl.gov/compmat/g3theory.htm and then into links in "Energies for G2/97 Test set:" Cheers, _______ Vitaly Rassolov rassolov@chem.nwu.edu Chemistry Department tel. (847) 491-3423 Northwestern University fax (847) 491-7713 On Thu, 19 Apr 2001, Rick Muller wrote: > Does anyone know if there's an electronic version of the G2 dataset > (experimental heats of formation, at least) available online? I'm > interested in doing some fitting of DFT results to obtain heats of > formation. > > Thanks in advance for any help you can offer. > > Rick > -- > Richard P. Muller, Ph.D. > rpm@wag.caltech.edu > http://www.wag.caltech.edu/home/rpm > > > -= 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 Fri Apr 20 05:53:45 2001 Received: from sina.com ([202.106.187.164]) by server.ccl.net (8.11.0/8.11.0) with SMTP id f3K9qLI08060 for ; Fri, 20 Apr 2001 05:53:39 -0400 Received: (qmail 17893 invoked by uid 99); 20 Apr 2001 10:04:56 -0000 Message-ID: <20010420100456.17891.qmail@sina.com> From: cgliu To: chemistry@ccl.net Subject: About the Fortran I/O. Date: Fri, 20 Apr 2001 18:04:56 +0800 X-Mailer: SinaMail 3.0Beta (FireToad) X-Priority: 3 Dear all. I am using the SGI IRIX system. The Fortran program might used the write buffer. It will always write to disk at size of 4096 bytes once a time. Is there any method to force the program to write at once when required? Best regrads Chungen ______________________________________ Chungen Liu, Dr. Chemistry Department Nanjing University Nanjing, 210093 China cgliu@sina.com =================================================================== 新浪免费电子邮箱 (http://mail.sina.com.cn) 网里寻她千百度!没有"聊友速配",怎能"成双成对"? (http://newchat.sina.com.cn) From chemistry-request@server.ccl.net Fri Apr 20 09:14:49 2001 Received: from hotmail.com ([64.4.17.34]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3KDEmI09770 for ; Fri, 20 Apr 2001 09:14:49 -0400 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Fri, 20 Apr 2001 06:14:42 -0700 Received: from 203.133.28.93 by lw11fd.law11.hotmail.msn.com with HTTP; Fri, 20 Apr 2001 13:14:42 GMT X-Originating-IP: [203.133.28.93] From: "=?big5?B?v+Agqvenuw==?=" To: CHEMISTRY@server.ccl.net Subject: Thanks for any help Date: Fri, 20 Apr 2001 21:14:42 +0800 Mime-Version: 1.0 Content-Type: text/plain; charset=big5; format=flowed Message-ID: X-OriginalArrivalTime: 20 Apr 2001 13:14:42.0781 (UTC) FILETIME=[DCCB78D0:01C0C99B] Dear all: Who knows the basis function of LANL2DZ plus additional f functional for all the elements in group 15 and hydrogen? If anyone knows, please e-mail to d887407@oz.nthu.edu.tw or chlai54@hotmail.com. Thanks for your useful help. Chin-Hung Lai 2000,4,20 _________________________________________________________________________ Get Your Private, Free E-mail from MSN Hotmail at http://www.hotmail.com. From chemistry-request@server.ccl.net Fri Apr 20 10:41:54 2001 Received: from email.nist.gov ([129.6.2.7]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3KEfsI10546 for ; Fri, 20 Apr 2001 10:41:54 -0400 Received: from silyl.nist.gov (h194164.nist.gov [129.6.194.164]) by email.nist.gov (8.9.3/8.9.3) with ESMTP id KAA02818 for ; Fri, 20 Apr 2001 10:41:53 -0400 (EDT) Message-Id: <5.0.0.25.2.20010420103537.00a40670@mailserver.nist.gov> X-Sender: rdj3@mailserver.nist.gov X-Mailer: QUALCOMM Windows Eudora Version 5.0 Date: Fri, 20 Apr 2001 10:41:30 -0400 To: CHEMISTRY@ccl.net From: Russ Johnson Subject: Re:Electronic version of the G2 data set Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed As well as the Argonne Lab site there is also the Computational Chemistry Comparison and Benchmark DatatBase which has enthalpies of formation for about 600 species, both experimental and ab initio. http://srdata.nist.gov/cccbdb From chemistry-request@server.ccl.net Fri Apr 20 10:42:24 2001 Received: from tungsten.chem.vu.nl ([130.37.144.65]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3KEgNI10557 for ; Fri, 20 Apr 2001 10:42:23 -0400 Received: from tungsten.chem.vu.nl ([127.0.0.1]) by tungsten.chem.vu.nl (8.10.0/8.10.0) with ESMTP id f3KEhOH20097 for ; Fri, 20 Apr 2001 16:43:24 +0200 (MET DST) Message-Id: <200104201443.f3KEhOH20097@tungsten.chem.vu.nl> X-Mailer: exmh version 2.0.2 2/24/98 To: CHEMISTRY@CCL.NET From: Stan van Gisbergen Subject: ADF density functional package for 175 US$/yr Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Date: Fri, 20 Apr 2001 16:43:24 +0200 Sender: vgisberg@tungsten.chem.vu.nl Due to a change in our pricing policy, an academic license for the Amsterdam Density Functional program (ADF) is now available from 175 US$ per year. This includes the molecular ADF code, the periodic structure program ADF-BAND and parallelization. Regional and multi-CPU discounts apply. Outstanding features of ADF include: - analysis of results in terms of user-defined molecular fragments, - decomposes energy in chemically useful quantities (steric interaction etc.) - highly-optimized, accurate and tunable numerical integration - very well suited (i.e. reliable) for transition metal complexes - chemistry for gas phase, solvents (COSMO), and solid states - inclusion of scalar and spin-orbit relativistic effects - high-quality Slater type basis sets for the whole periodic system - efficient: well parallellized, uses full molecular symmetry, cut-offs, QM/MM - many modern exchange-correlation potential/energy functionals available. - molecular properties: NMR, UV/VIS (TDDFT), ESR, IR, Raman, EPR, etc. - Automatic transition state search and trace of Intrinsic Reaction Coordinate - Advanced charge analysis methods (better than Mulliken) - Continuous development in TC groups of Profs. Baerends, Ziegler, and Snijders. Please have a look at our website (http://www.scm.com) or contact us by E-mail (info@scm.com) for further information. Best regards, Stan van Gisbergen, CEO of Scientific Computing & Modelling NV From chemistry-request@server.ccl.net Fri Apr 20 12:11:34 2001 Received: from ivory.trentu.ca ([192.75.12.103]) by server.ccl.net (8.11.0/8.11.0) with ESMTP id f3KGBXI11123 for ; Fri, 20 Apr 2001 12:11:33 -0400 Received: from trentu.ca ([204.225.13.50]) by trentu.ca (PMDF V5.2-32 #29543) with ESMTP id <01K2METQHYB20066S1@trentu.ca> for chemistry@ccl.net; Fri, 20 Apr 2001 12:10:27 EDT Date: Fri, 20 Apr 2001 12:16:14 -0400 From: elewars Subject: AIM2000 PROGRAM-HELP To: chemistry@ccl.net Message-id: <3AE060CE.A00415A9@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 2001 April 20, Friday Has anyone used the new program AIM2000 (J Comp Chem, 2001, 22(5), 545-559) ? I have acquired it, but no detailed instructions are provided for its use. If someone out there knows how to use it I would very much appreciate hisher help. Please email me (rather than CCL). Thank you. E. Lewars =====