From chemistry-request@ccl.net Thu Mar 3 01:24:36 2005 Received: from server.ccl.net (t157 [127.0.0.1]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j236Oaqg015075 for ; Thu, 3 Mar 2005 01:24:36 -0500 Received: (from apache@localhost) by server.ccl.net (8.12.8/8.12.8/Submit) id j236Oavn015071 for chemistry^at^ccl.net; Thu, 3 Mar 2005 01:24:36 -0500 Date: Thu, 3 Mar 2005 01:24:36 -0500 Message-Id: <200503030624.j236Oavn015071^at^server.ccl.net> X-Authentication-Warning: server.ccl.net: apache set sender to chemistry-request^at^ccl.net using -f From: "Ali, Reza, Salimi" To: chemistry^at^ccl.net X-Web-Message-Number: 050302073144-21610 Subject: W:Error in link 1002 (freq) X-Spam-Status: No, hits=3.5 required=7.5 tests=FORGED_YAHOO_RCVD, FROM_ENDS_IN_NUMS,FROM_HAS_ULINE_NUMS 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 CCL Subscribers I am student in Ferdowsi University of Iran. I use Gaussian 98 for my research but I have a problem in my result of frequency that appear this message in link 1002 and appear Error: 150 vectors ... From chemistry-request@ccl.net Thu Mar 3 11:04:19 2005 Received: from scy01-sfltr.scynexis.com (mail.scynexis.com [4.21.132.20]) by server.ccl.net (8.12.8/8.12.8) with SMTP id j23G4HVq015330 for ; Thu, 3 Mar 2005 11:04:18 -0500 Received: from 192.168.1.4 by scy01-sfltr.scynexis.com (InterScan E-Mail VirusWall NT); Thu, 03 Mar 2005 10:05:12 -0500 Received: by scy-corp.scynexis.com with Internet Mail Service (5.5.2657.72) id ; Thu, 3 Mar 2005 10:01:54 -0500 Message-ID: <7C1C9949B3054041ACF3E7DE8E4DB32601B82244)at(scy-corp.scynexis.com> From: Narasinga Rao To: "'chemistry)at(ccl.net'" Subject: CCL:Sharing files between Linix and Windows partitions Date: Thu, 3 Mar 2005 10:01:54 -0500 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2657.72) Content-Type: text/plain; charset="iso-8859-1" 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 Dear CCLers, I would like to find out if it is possible to share files between Windows and Linux partitions on the same system? For example, is there a way to launch a browser(say, IE) in the Windows partition and have it run off the Apachee web server running on the Linux partition of that system? Thanks for any suggestions. Narasinga Rao Scynexis Inc. From chemistry-request@ccl.net Thu Mar 3 07:06:31 2005 Received: from mailgate1.roche.com (mailgate1.roche.com [196.3.50.140]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j23C6SVq001374 for ; Thu, 3 Mar 2005 07:06:28 -0500 Received: from rkamsemcn1.emea.roche.com ([145.245.214.243]) by mailgate1.roche.com (MOS 3.5.5-GR) with ESMTP id AOK41554; Thu, 3 Mar 2005 11:57:26 +0100 (CET) Received: from rbamsem3.emea.roche.com ([145.245.42.92]) by rkamsemcn1.emea.roche.com with Microsoft SMTPSVC(5.0.2195.6713); Thu, 3 Mar 2005 11:57:26 +0100 X-MimeOLE: Produced By Microsoft Exchange V6.0.6603.0 content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Subject: 19th Molecular Modelling Workshop, Erlangen/ Germany Date: Thu, 3 Mar 2005 11:57:26 +0100 Message-ID: <36262C3B9500794E8904197B7C2B797997DC1E..at..rbamsem3.emea.roche.com> Thread-Topic: 19th Molecular Modelling Workshop, Erlangen/ Germany Thread-Index: AcUeeXa2v+rRo3rQSHK7CW/b66cuGg== From: "Mauser, Harald" To: X-OriginalArrivalTime: 03 Mar 2005 10:57:26.0423 (UTC) FILETIME=[C93BBA70:01C51FDF] X-Spam-Status: No, hits=3.0 required=7.5 tests=NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id j23C6VVq001381 19. Darmstaedter Molecular-Modelling-Workshop 3-4. Mai, 2005 CCC, Universitdt Erlangen www.chemie.uni-erlangen.de/ccc/conference/mmws05/ Dear all, The 19th Darmstaedter Molecular Modelling Workshop will take place in Erlangen, Germany on May, 3rd to 4th 2005. The official conference language is German, however, talks in English are accepted. For details on the program and registration, please see the conference's homepage. Best regards, Harald Mauser From chemistry-request@ccl.net Thu Mar 3 07:47:27 2005 Received: from smtp4.dti.ne.jp (smtp4.dti.ne.jp [202.216.228.39]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j23ClPVq003284 for ; Thu, 3 Mar 2005 07:47:26 -0500 Received: from oemcomputer (PPP246.fukuoka-ip.dti.ne.jp [211.132.92.246]) by smtp4.dti.ne.jp (3.10s) with SMTP id j23ClNFj004496 for ; Thu, 3 Mar 2005 21:47:23 +0900 (JST) Message-ID: <000d01c51fee$9acf94e0$f65c84d3@oemcomputer> From: "Telkuni Tsuru" To: Subject: Summary) QCISD/LanL2DZ Date: Thu, 3 Mar 2005 21:43:30 +0900 MIME-Version: 1.0 Content-Type: text/plain; charset="Windows-1252" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1106 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1106 X-Spam-Status: No, hits=2.6 required=7.5 tests=RCVD_IN_DYNABLOCK, RCVD_IN_SORBS autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hello, CCLers. I sent following question a few days ago. > I like to use QCISD/LanL2DZ for geometry optimization of heavy > rare gas atoms system on Gaussian98W. > example: > > # QCISD/LanL2DZ Opt > > Opting > > Ar 0.000000 0.000000 0.000000 > Xe 5.000000 0.000000 0.000000 > > When I calculate with QCISD/LanL2DZ, what things should I take > into account ? > When I receive replies, I will summarize them. I've receive two good replies. Thank you so much Dr. Per-Ola Norrby and Dr. Tanja van Mourik. Their advices include common notice to consider BSSE. And, with Norrby's words, I must find out suitable basis set. <<<<< Summary >>>>> 1) from Per-Ola -------- Mainly that all your results will be seriously wrong, since the basis set is much too small for a correlated calculation. I assume you want to see the vdW interaction, and it will be completely overshadowed by the BSSE. And no, I don't have a good basis set, you'll have to look for that in the literature. Best regards, Per-Ola Norrby 2) from Tanja -------- Please note that the BSSE is likely going to be large for a system like this, and will affect the equilibrium distance. It would therefore be better to optimise with counterpoise corrections. With Gaussian03 this can be done automatically (using the Counterpoise option), but with Gaussian98 you'd have to do it by hand. Just calculate a counterpoise-corrected potential energy curve by calculating the counterpoise-corrected Ar-Xe interaction energy at a range of different Ar-Xe distances. See for example: T. van Mourik, A.K. Wilson, K.A. Peterson, D.E. Woon and T.H. Dunning, Adv. Quant. Chem. 31, 105-135 (1999) or T. van Mourik, A.K. Wilson and T.H. Dunning, Mol. Phys. 96, 529-547 (1999). Hope this helps, Tanja Sincerely yours, ------------------------------------------------------ Telkuni Tsuru telkuni..at..venus.dti.ne.jp From chemistry-request@ccl.net Wed Mar 2 20:00:50 2005 Received: from proxy2.uh.cu (smtp2.uh.cu [200.55.139.213]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id j2310fqg031820 for >ccl.net>; Wed, 2 Mar 2005 20:00:43 -0500 Received: from localhost (localhost.localdomain [127.0.0.1]) by proxy2.uh.cu (Postfix) with ESMTP id 640BD2FC06 for >ccl.net>; Wed, 2 Mar 2005 20:07:57 -0400 (AST) Received: from fq.uh.cu (unknown [192.168.3.4]) by proxy2.uh.cu (Postfix) with ESMTP id E5D3A2FC8B for >ccl.net>; Wed, 2 Mar 2005 20:07:55 -0400 (AST) Received: from fq.uh.cu (IDENT:1067@localhost [127.0.0.1]) by fq.uh.cu (8.12.4/8.12.4/JP) with ESMTP id j2315x10027706 for >ccl.net>; Wed, 2 Mar 2005 20:05:59 -0500 Received: from localhost (rachel@localhost) by fq.uh.cu (8.12.4/8.12.4/Submit) with ESMTP id j2315w2g027703 for >ccl.net>; Wed, 2 Mar 2005 20:05:59 -0500 Date: Wed, 2 Mar 2005 20:05:58 -0500 (CST) From: Rachel Crespo Otero >fq.uh.cu> To: chemistry<>ccl.net Subject: symmetry breaking Message-ID: >fq.uh.cu> MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Virus-Scanned: by AMaViS snapshot-20020300 X-Spam-Status: No, hits=1.0 required=7.5 tests=NO_RDNS autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hello CCL members! I did calculations of some open shell molecules in a C3v nuclear arragements using UMP2 and different basis set. The wave functions show a symmetry breaking. I reoptimized removing the symmetry constrain (NoSymm) and new geometries are similar to C3v geometries. What does it mean? Thanks Rachel