From chemistry-request@ccl.net Wed Sep 8 02:59:31 2004 Received: from xsmtp.ethz.ch (xsmtp.ethz.ch [129.132.97.6]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i887xUnm014308 for ; Wed, 8 Sep 2004 02:59:30 -0500 Received: from xfe1.d.ethz.ch ([192.168.36.10]) by xsmtp.ethz.ch with Microsoft SMTPSVC(6.0.3790.0); Wed, 8 Sep 2004 10:09:06 +0200 Received: from [129.132.224.211] ([129.132.224.211]) by xfe1.d.ethz.ch with Microsoft SMTPSVC(6.0.3790.0); Wed, 8 Sep 2004 10:09:06 +0200 Date: Wed, 08 Sep 2004 10:09:06 +0200 From: Urakawa To: chemistry*at*ccl.net Subject: Re: CCL:G03 - semiempirical ADMP In-Reply-To: <20040907094009.5F27.URAKAWA*at*bluewin.ch> References: <20040907094009.5F27.URAKAWA*at*bluewin.ch> Message-Id: <20040908100216.1D4F.URAKAWA*at*bluewin.ch> MIME-Version: 1.0 Content-Type: text/plain; charset="US-ASCII" Content-Transfer-Encoding: 7bit X-Mailer: Becky! ver. 2.05.06 X-OriginalArrivalTime: 08 Sep 2004 08:09:06.0476 (UTC) FILETIME=[1C7E1EC0:01C4957B] 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 Dear CCL scientists, This is the self-answer to my own question concerning semiempirical ADMP. After trying several possibilities of solving the problem, I now know how to run the job. For AM1-ADMP jobs, I was specifying like, # AM1 ADMP Int=AM1 ... The correct one is, # ADMP Int=AM1 ... Thank you very much for those who answered me very quickly. Atsushi From chemistry-request@ccl.net Wed Sep 8 07:49:28 2004 Received: from jefferson.patriot.net (jefferson.patriot.net [209.249.176.3]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i88CnRnm025379 for ; Wed, 8 Sep 2004 07:49:27 -0500 Received: from bander (d151.carb.nist.gov [129.6.112.151]) (authenticated bits=0) by jefferson.patriot.net (8.12.10/8.12.3) with ESMTP id i88Cwsqo002061; Wed, 8 Sep 2004 08:59:00 -0400 Message-Id: <200409081259.i88Cwsqo002061..at..jefferson.patriot.net> Reply-To: From: "Michael K. Gilson, M.D., Ph.D." To: Subject: Software for rapid calculation of accurate partial charges Date: Wed, 8 Sep 2004 08:59:11 -0400 Organization: VeraChem LLC MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_000B_01C49582.1F19AD00" X-Mailer: Microsoft Office Outlook, Build 11.0.5510 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1441 Thread-Index: AcSVo6K9pJeYOlK/QceBIi/J+CAZCA== X-Spam-Status: No, hits=1.0 required=7.5 tests=HTML_60_70,HTML_MESSAGE autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net This is a multi-part message in MIME format. ------=_NextPart_000_000B_01C49582.1F19AD00 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 7bit VeraChem is pleased to announce the release of Vcharge a program for computing partial charges of drug-like molecules, as described in J. Chem. Inf. Comput. Sci. 43:1982-1997, 2003. - input/output are SDfiles - VC/2004 charges accurately reproduce ESPs from quantum calculations - protein and nucleic acid charges are close to those of CHARMM and AMBER - requires only about 0.2 cpu second/molecule - Linux and Windows versions are available - inexpensive, and steeply discounted for academics - includes free Vdisplay program (Windows) for viewing charges Try Vcharge on-line for free at www.verachem.com/Vcharge2.html! ------=_NextPart_000_000B_01C49582.1F19AD00 Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

VeraChem is pleased to announce the release of =

 

           = ;                     = Vcharge

 

a program for computing partial charges of drug-like molecules, = as described in J. Chem. Inf. Comput. Sci. 43:1982-1997, 2003.  =

 

           - input/output are SDfiles

           - = VC/2004 charges accurately reproduce ESPs from quantum = calculations

           - = protein and nucleic acid charges are close to those of CHARMM and = AMBER

           - = requires only about 0.2 cpu second/molecule

           - = Linux and Windows versions are available

           - inexpensive, and steeply discounted for = academics

           - = includes free Vdisplay program (Windows) for viewing = charges

 

Try Vcharge on-line for free at www.verachem.com/Vcharge2= .html!

 

------=_NextPart_000_000B_01C49582.1F19AD00-- From chemistry-request@ccl.net Wed Sep 8 08:45:08 2004 Received: from hawk.dcu.ie (mail.dcu.ie [136.206.1.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i88Dj7IE027916 for ; Wed, 8 Sep 2004 08:45:08 -0500 Received: from [136.206.86.70] by hawk.dcu.ie with HTTP; Wed, 8 Sep 2004 14:54:44 +0100 Date: Wed, 8 Sep 2004 14:54:44 +0100 Message-ID: <41108D1A00020EDB..at..hawk.dcu.ie> From: "Noel O'Boyle" Subject: Gaussian03W and WinXP To: chemistry..at..ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-Spam-Status: No, hits=2.1 required=7.5 tests=FVGT_m_MULTI_ODD2, IMPRONONCABLE_1 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 i88Dj8IE027920 Hello CCLers, Occasionally, I have had problems running Gaussian03W in WinXP. The problem consists of a particular link just stopping. It doesn't die, though! The tasklist shows a CPU usage of 0% for the link, and the memory usage doesn't change. For example, today I realised that a 9-day Raman frequency job has stopped on day 8. The last link in the output file is: "Leave Link 1110.exe at Tue ...etc." - so everything seems okay. The job has stopped on Link 1002.exe, "iterating solving the CPHF equations". The tasklist shows a CPU usage of 0% for the link, and a memory usage of 504MB. The computer has 1GB of Raman, and the input file is: %chk=thpztr.chk %mem=800MB %nproc=1 %rwf=gxx1.rwf,2000MB,gxx2.rwf,2000MB,gxx3.rwf,2000MB #p freq=raman int=ultrafine rb3lyp/lanl2dz geom=allcheck guess=read On previous occasions, for example where geometry optimisations have stopped, I just continued them on, without any problems. Does anybody know what is happening? or why it is happening? Noel O'Boyle From chemistry-request@ccl.net Wed Sep 8 03:50:23 2004 Received: from nibbel.kulnet.kuleuven.ac.be (nibbel.kulnet.kuleuven.ac.be [134.58.240.41]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i888oMnm016425 for ; Wed, 8 Sep 2004 03:50:22 -0500 Received: from localhost (localhost [127.0.0.1]) by nibbel.kulnet.kuleuven.ac.be (Postfix) with ESMTP id 457104B5D6 for ; Wed, 8 Sep 2004 10:59:59 +0200 (CEST) Received: from octavianus.kulnet.kuleuven.ac.be (octavianus.kulnet.kuleuven.ac.be [134.58.240.71]) by nibbel.kulnet.kuleuven.ac.be (Postfix) with ESMTP id DF0094B5BB for ; Wed, 8 Sep 2004 10:59:58 +0200 (CEST) Received: from agr-ccc-splash.agr.kuleuven.ac.be (dhcp-105-184.agr.kuleuven.ac.be [10.33.105.184]) by octavianus.kulnet.kuleuven.ac.be (Postfix) with ESMTP id C80EBAF098 for ; Wed, 8 Sep 2004 10:59:58 +0200 (CEST) Message-Id: <6.1.1.1.2.20040908104305.025b6630=at=u0043641.kuleuven.be> X-Sender: u0043641=at=u0043641.kuleuven.be (Unverified) X-Mailer: QUALCOMM Windows Eudora Version 6.1.1.1 Date: Wed, 08 Sep 2004 11:00:14 +0200 To: CHEMISTRY=at=ccl.net From: Eric Breynaert Subject: CCL: Good initial guess for transition metal calculations Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1"; format=flowed X-Virus-Scanned: by KULeuven Antivirus Cluster X-Spam-Status: No, hits=0.9 required=7.5 tests=MY_BAD_DOT 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 i888oNnm016429 Dear ccl'ers, What would be a good initial guess if one is doing geometry optimisations on a large range of similar transition metal structures? I'm doing ub3lyp/lanl2dz calculations on Technetium compounds. These calculations often need a very large computational effort. Improving that initial guess would probably reduce the computation time. In some literature it says to read the inital guess from a HF calculation with the same basis set. But HF seems to be a really bad method for TM-systems. Would it be possible to reuse the wavefunction for an optimised structure as starting point for a similar structure? Or would it be possible to optimise for example a Tc(OH)4 molecule or a [TcO]2+ core, and use that wavefunction as an inital guess ? thanks, Eric -- Eric Breynaert Labo voor Colloodchemie Kasteelpark Arenberg 23 B-3001 Leuven Tel: +3216321457 Fax: +3216321998 From chemistry-request@ccl.net Wed Sep 8 11:05:29 2004 Received: from imeil.udg.es (imeil.udg.es [130.206.45.97]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i88G5RD6001478 for ; Wed, 8 Sep 2004 11:05:28 -0500 Received: from imeil.udg.es (localhost.localdomain [127.0.0.1]) by imeil.udg.es (8.11.6/out/otb) with ESMTP id i88GF5e25772 for ; Wed, 8 Sep 2004 18:15:05 +0200 Received: from manol.udg.es (manol.udg.es [130.206.127.227]) by imeil.udg.es (8.11.6/in/otb) with ESMTP id i88GF0v25683 for ; Wed, 8 Sep 2004 18:15:04 +0200 Received: from iqc.udg.es (percy.udg.es [130.206.124.122]) by manol.udg.es (Postfix) with ESMTP id 9EA25F2AED for ; Wed, 8 Sep 2004 18:14:58 +0200 (CEST) Message-ID: <413F2FFE.1000701-.at.-iqc.udg.es> Date: Wed, 08 Sep 2004 18:14:54 +0200 From: Eduard Matito User-Agent: Mozilla/5.0 (Windows; U; Windows NT 5.1; en-US; rv:1.4) Gecko/20030624 Netscape/7.1 (ax) X-Accept-Language: en-us, en MIME-Version: 1.0 To: CHEMISTRY-.at.-ccl.net Subject: Problem with GAMESS aimpac-like wfn Content-Type: text/plain; charset=windows-1252; format=flowed Content-Transfer-Encoding: 8bit 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 Hi CCLers, I've been using GAMESS (version 6 may 1998) to get AIMPAC-like wavefunction. I've performed a CISD optimization (1), and after that with that geometry and orbitals I have done a single point calculation (2) at the same level of theory. So that, wfn in (1) and (2) should be the same (actually energy remains unaltered), but AIMPAC's one differ on some signs coefficients, leading to different wfns and subsequent different results when treated afterwards ... Have anyone find out such a result with GAMESS? Any idea of which wfn is supposed to be the good one? Thanks a lot for your help, Eduard. -- -^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^- Todas las cosas que existen, se persiguen con mas animo que se disfrutan El mercader de Venecia. William Shakespeare -^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^-^- Qui vol fer quelcom troba un mitj`, qui no vol fer-ho troba una excusa. Proverbi @rab -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+- Eduard Matito Gras M4 - IQC (Institut de Qummica Computacional) Universitat de Girona Campus Montilivi 17071 Girona, CATALONIA (Spain) Voice: +34.972418358 Cellular: +34.605458966 FAX +34.972.418356 Web page: http://iqc.udg.es/~eduard/ e-mail: eduard-.at.-iqc.udg.es -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-