From chemistry-request@ccl.net Tue Oct 26 19:47:30 2004 Received: from mail-h12-01.cc.ksu.edu (mail-h12-01.cc.ksu.edu [129.130.12.150]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i9R0lLG9003977 for ; Tue, 26 Oct 2004 19:47:22 -0500 Received: from imp1.cc.ksu.edu (imp1.cc.ksu.edu [129.130.12.180]) by mail-h12-01.cc.ksu.edu (8.12.9/8.12.9) with ESMTP id i9R0xuLi016588 for ; Tue, 26 Oct 2004 19:59:56 -0500 (CDT) Received: (from apache@localhost) by imp1.cc.ksu.edu (8.12.11/8.12.11/Submit) id i9R0xu3e015137 for chemistry-.at.-ccl.net; Tue, 26 Oct 2004 19:59:56 -0500 X-Authentication-Warning: imp1.cc.ksu.edu: apache set sender to avw1557-.at.-ksu.edu using -f Received: from 129.130.68.201 ([129.130.68.201]) by webmail.ksu.edu (IMP) with HTTP for ; Tue, 26 Oct 2004 19:59:56 -0500 Message-ID: <1098838796.417ef30c876cb-.at.-webmail.ksu.edu> Date: Tue, 26 Oct 2004 19:59:56 -0500 From: avw1557-.at.-ksu.edu To: chemistry-.at.-ccl.net Subject: predicting circular dichroism spectra MIME-Version: 1.0 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: 8bit User-Agent: Internet Messaging Program (IMP) 3.2.3 X-Virus-Scanned: clamd / ClamAV version 0.71, clamav-milter version 0.71 X-Virus-Status: Clean X-Spam-Status: No, hits=7.0 required=7.5 tests=FROM_ENDS_IN_NUMS, MAILTO_TO_SPAM_ADDR,NO_RDNS2,NO_REAL_NAME 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 all, I have recently begun working with salen type compounds and would like to run calculations to predict UV/CD spectra to compare to the experimental data. Does anyone have experience with commercially available software (e.g. gaussian 03) and could recommend a good software package to use, and if possible what would be the best software package to use. We are looking to purchase one. Thanks Alex Wiznycia Department of Chemistry Kansas State University 111 Willard Hall Manhattan KS 66506-3701 email : avw1557-.at.-ksu.edu From chemistry-request@ccl.net Wed Oct 27 09:44:47 2004 Received: from web14126.mail.yahoo.com (web14126.mail.yahoo.com [66.163.171.117]) by server.ccl.net (8.12.8/8.12.8) with SMTP id i9REikQp007425 for ; Wed, 27 Oct 2004 09:44:46 -0500 Message-ID: <20041027145714.18264.qmail.-at-.web14126.mail.yahoo.com> Received: from [134.102.86.12] by web14126.mail.yahoo.com via HTTP; Wed, 27 Oct 2004 07:57:14 PDT Date: Wed, 27 Oct 2004 07:57:14 -0700 (PDT) From: raquel crespin Subject: About Scratch usage in Gaussian To: chemistry.-at-.ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii X-Spam-Status: No, hits=1.5 required=7.5 tests=FROM_ENDS_IN_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 Hello CCL members! I tried to run MP2/aug-cc-pVTZ calculation with g98, my system have 7 atoms (230 basis functions and 333 primitives) and after few minutes the following message appears: Estimated scratch disk usage= 336257611 words. Actual scratch disk usage= 335803017 words. IMap= 1 2 3 4 13 5 12 6 11 7 10 8 9 Actual scratch disk usage= 335802069 words. Erroneous write during file extend. write 61632511 instead of 4096 Probably out of disk space. IMap= 1 2 3 4 13 5 12 6 11 7 10 8 9 Actual scratch disk usage= 335802069 words. Erroneous write during file extend. write 61632511 instead of 4096 Probably out of disk space. IMap= 1 2 3 4 13 5 12 6 11 7 10 8 9 Actual scratch disk usage= 335802069 words. Erroneous write during file extend. write 61632511 instead of 4096 Probably out of disk space. IMap= 1 2 3 4 13 5 12 6 11 7 10 8 9 Actual scratch disk usage= 335802069 words. Erroneous write during file extend. write 61632511 instead of 4096 Probably out of disk space. IMap= 1 2 3 4 13 5 12 6 11 7 10 8 9 Actual scratch disk usage= 335802069 words. Erroneous write during file extend. write 61632511 instead of 4096 Probably out of disk space. and the calculation stops. I change %mem, %Maxdisk and test with direct procedure, but the problem continues. What can I do in this case? Thanks Rachel __________________________________ Do you Yahoo!? Take Yahoo! Mail with you! Get it on your mobile phone. http://mobile.yahoo.com/maildemo From chemistry-request@ccl.net Wed Oct 27 02:11:37 2004 Received: from nunki.cid.csic.es (nunki.cid.csic.es [161.111.220.7]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i9R7BZG9017382 for ; Wed, 27 Oct 2004 02:11:36 -0500 Received: from iiqab.csic.es (localhost [127.0.0.1]) (authenticated) by nunki.cid.csic.es (8.11.6/8.11.6) with ESMTP id i9R7OAm17474 for ; Wed, 27 Oct 2004 09:24:12 +0200 Message-ID: <417F4CFB.4070403|at|iiqab.csic.es> Date: Wed, 27 Oct 2004 09:23:39 +0200 From: Ramon Crehuet User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-GB; rv:1.4) Gecko/20030630 X-Accept-Language: en-us, en MIME-Version: 1.0 To: CHEMISTRY|at|ccl.net Subject: CCL: CCL:Optimization in transition state References: <20041026181205.Y34460|at|mserv.itpa.lt> In-Reply-To: <20041026181205.Y34460|at|mserv.itpa.lt> X-Enigmail-Version: 0.76.1.0 X-Enigmail-Supports: pgp-inline, pgp-mime Content-Type: text/plain; charset=ISO-8859-1; format=flowed Content-Transfer-Encoding: 7bit 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 Arvydas Tamulis, A Transition State (within the Transition State theory) is a stationary point (gradient=0) having hessian matrix with one negative eigenvalue. The Gaussian TS search algorithm needs to start from a region where this negative eigenvalue already exisits. Otherwise it cannot follow an eigenvector to the desired stationary point. Your initial point is not in this region, either because your guess is too crude or because the level of theory you are using now gives a different potential energy surface from the one you used to generate the guess (e.g. you initial geometry is a localised TS in a smaller basis set). Having said that, you can force Gaussian not to check for the number of negative eigenvalues with the flag Opt=(NoEigenTest , ...) but the chances of success are slim. Consder also giving an initial hessian from a previous successful optimisation. Best regards, Ramon Creguet Arvydas Tamulis wrote: > Dear Colleagues, > > Would you please to help me because received unexpected stop during > optimization in transition state of biological derivatives applying > Gaussian03. > The input line is follows: > > #P B3LYP 6-31G Opt=(TS,ModRedundant) IOp(6/3=12) DIIS SCFCYC=120 > > The optimization started, but after one cycle stopped: > > Optimization stopped. > -- Wrong number of Negative eigenvalues: Desired= 1 Actual= 0 > -- Flag reset to prevent archiving. > > My question is: what does it means these comments in G03 and how to > avoid this stopping? > > Best regards, Arvydas Tamulis > > > -= This is automatically added to each message by the mailing script =- > To send e-mail to subscribers of CCL put the string CCL: on your > Subject: line > and send your message to: CHEMISTRY|at|ccl.net > > Send your subscription/unsubscription requests to: > CHEMISTRY-REQUEST|at|ccl.net HOME Page: http://www.ccl.net | Jobs Page: > http://www.ccl.net/jobs > If your mail is bouncing from CCL.NET domain send it to the maintainer: > Jan Labanowski, jlabanow|at|nd.edu (read about it on CCL Home Page) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > > Return-Path: Message-ID: <1803.143.239.65.21.1098812170.squirrel@143.239.65.21> Date: Tue, 26 Oct 2004 12:36:10 -0500 (EST) Subject: semi-emprical QM compter program for periodic systems? From: korkin~at~nanoandgiga.com To: chemistry~at~ccl.net Dear Coleagues, I am looking for the software program(s) to describe periodic systems (not molecuar type clusters!) such as Si-SiO2 interfaces on the level of semi-empirical quantum chemistry. There are plenty of different empirical force fileds which obviously work in a very narrow area of application limited for classical mechannics and there are numbers of ab-initio (or ab initio like for those who want to distibguish these two definitions) DFT codes but there is seems to be a shortage of unexpensive QM methods and computer programs (!) for periodic systems, which are based on or similar to NDDO based methods popular in the molecular world. Transition metal systems or ionic crystals are not well suited for NDDO type methods while Si-SiO2 is on the edge and I believe some NDDO-like methods may still be cheap enough and reasonable enough as a first approximation for a variaety of properties accessible for QM methods within one calucation [including geometry optimization] such as strcture, geometry and electronic properties. Any pointers to the software programs of this kind will be very much appreciated as well as general advises and comments. If there is enough interest I will send my summary back to CCL. Since I am not at the CCL list and watch it only via web interface, please, copy your response directly to me to my yahoo e-mail ( a_korkin~at~yahoo.com ) Best regards, Anatoli Korkin a_korkin~at~yahoo.com