From chemistry-request@ccl.net Thu Sep 16 23:31:04 2004 Received: from mailhub05.readyhosting.com (mailhub05.readyhosting.com [63.99.213.16]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8H4V3hs014500 for ; Thu, 16 Sep 2004 23:31:03 -0500 Received: from VLifeSciences.com (mail018.readyhosting.com [63.99.224.14]) by mailhub05.readyhosting.com (Postfix) with ESMTP id 11CEF1CFE8C for ; Thu, 16 Sep 2004 23:43:13 -0500 (CDT) Received: from vlifeserver.vlifesciences.com [61.11.22.69] by VLifeSciences.com with ESMTP (SMTPD32-8.05) id AADC130000A4; Thu, 16 Sep 2004 23:41:00 -0500 Message-Id: <6.1.2.0.1.20040917100646.024cde58/at/mail.vlifesciences.com> X-Sender: sudhirk/at/vlifesciences.com@mail.vlifesciences.com X-Mailer: QUALCOMM Windows Eudora Version 6.1.2.0 Date: Fri, 17 Sep 2004 10:11:00 +0530 To: chemistry/at/ccl.net From: Dr Sudhir Kulkarni Subject: Announcing Molecular Design Suite for Chemist Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii"; format=flowed X-Spam-Status: No, hits=4.6 required=7.5 tests=RCVD_IN_DSBL,RCVD_IN_NJABL, RCVD_IN_NJABL_PROXY,RCVD_IN_SORBS,RCVD_IN_SORBS_HTTP, RCVD_IN_SORBS_SOCKS autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Molecular Design Suite (VLifeMDS) is an integrated software platform for in-silico drug/molecule discovery. 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For details, please visit: http://www.vlifesciences.com/Products.htm For demo license, please register at http://www.vlifesciences.com/RegisterAtVLife.htm or contact MDS/at/vlifesciences.com --- [This E-mail scanned for viruses by Declude Virus] From chemistry-request@ccl.net Fri Sep 17 12:53:05 2004 Received: from mail2.iitk.ac.in (delhi-203.197.196-2.vsnl.net.in [203.197.196.2] (may be forged)) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8HHr11O030261 for ; Fri, 17 Sep 2004 12:53:03 -0500 Received: from antivirus.cc.iitk.ac.in (antivirus.cc.iitk.ac.in [172.31.1.102]) by mail2.iitk.ac.in (8.12.8/8.12.8) with SMTP id i8HIXLQx016877 for ; Sat, 18 Sep 2004 00:05:43 +0530 Received: (from apah [172.31.1.6]) by antivirus.cc.iitk.ac.in (SMSSMTP 4.0.0.59) with SMTP id M2004091723383618209 for ; Fri, 17 Sep 2004 23:38:36 +0530 Date: Fri, 17 Sep 2004 23:13:07 +0530 (IST) From: Bhabani Shankar Mallik phd chm X-X-Sender: mbhabani/at/apah.cc.iitk.ac.in To: chemistry/at/ccl.net Subject: BSSE correction for water trimer In-Reply-To: Message-ID: References: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Spam-Status: No, hits=0.1 required=7.5 tests=RM_fw_FromIsPhras2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear All, Can anyone tell , how to use the counterpoise keyword and other options in z-matrix of water trimer to calculate BSSE correction in G03 ? It will be greatly appreciated if someone could provide me with the z-matrix for this. It is possible to calculate BSSE by step by step method.But I want to calculate using counterpoise keyword in G03.SO that in output file I will have BSSE =******** and corrected energy = ******* Thanks in advance, Bhabani From chemistry-request@ccl.net Fri Sep 17 19:09:48 2004 Received: from mhub-c0.tc.umn.edu (mhub-c0.tc.umn.edu [160.94.128.30]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i8I09l1O015428 for ; Fri, 17 Sep 2004 19:09:47 -0500 Received: from qix.software.umn.edu (qix.software.umn.edu [128.101.65.36]) by mhub-c0.tc.umn.edu with ESMTP; Fri, 17 Sep 2004 19:19:46 -0500 (CDT) X-Umn-Remote-Mta: [N] qix.software.umn.edu [128.101.65.36] #+LO Received: (from nobody@localhost) by qix.software.umn.edu (8.12.9/8.12.8) id i8I0JgFY021290; Fri, 17 Sep 2004 19:19:42 -0500 Message-Id: <200409180019.i8I0JgFY021290~at~qix.software.umn.edu> Date: Fri, 17 Sep 2004 19:19:42 CDT From: Yan Zhao Subject: Re: CCL:BSSE correction for water trimer To: Bhabani Shankar Mallik phd chm , chemistry~at~ccl.net MIME-Version: 1.0 Content-Type: TEXT/plain; CHARSET=US-ASCII X-Tick-Nemesis: American Maid X-remote-user-ip: 69.81.168.42 X-Spam-Status: No, hits=0.0 required=7.5 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net On 17 Sep 2004, Bhabani Shankar Mallik phd chm wrote: > > Dear All, > > Can anyone tell , how to use the counterpoise keyword and other options in > z-matrix of water trimer to calculate BSSE correction in G03 ? It will be > greatly appreciated if someone could provide me with the z-matrix for > this. > > It is possible to calculate BSSE by step by step method.But I want to > calculate using counterpoise keyword in G03.SO that in output file > I will have BSSE =******** and corrected energy = ******* > > Thanks in advance, > Bhabani > > Example: Input file for MPW1B95/DIDZ optimization for water dimer with couterpoise correction turned on. ____________________________________________________________________ %mem=500mb #mpwb95/6-31+g(d,p) iop(3/76=0690003100) opt=maxcycle=50 scf=(xqc,tight) counterpoise=2 (H2O)2 0 1 O, 0.0, 0.0, 0.0, 1 H,1,B1, 1 H,1,B2,2,A1,1 O,1,MRe,3,A2,2,D1,0,2 H,4,B4,1,A3,3,D2,0,2 H,4,B5,1,A4,3,D3,0,2 Variables: B1=0.96926859 B2=0.95934099 MRe=2.86873849 B4=0.96121628 B5=0.96121804 A1=105.91790472 A2=110.09138901 A3=111.75488947 A4=110.84265915 D1=0.25786221 D2=-120.99809649 D3=120.90898203 ___________________________________________________________________ *************************************** Yan Zhao yzhao~at~chem.umn.edu Smith Hall 232 (612)-625-5311 Department of Chemistry University of Minnesota 207 Pleasant St SE Minneapolis, MN 55455 ***************************************