From chemistry-request@ccl.net Thu Oct 28 04:42:36 2004 Received: from gveu50.emea.givaudan.com ([57.68.15.178]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i9S9gZpH002962; Thu, 28 Oct 2004 04:42:35 -0500 To: korkin[at]nanoandgiga.com Cc: chemistry[at]ccl.net, "Computational Chemistry List" Subject: Re: CCL:semi-emprical QM compter program for periodic systems? MIME-Version: 1.0 X-Mailer: Lotus Notes Release 5.0.11 July 24, 2002 Message-ID: From: andras.borosy[at]givaudan.com Date: Thu, 28 Oct 2004 11:55:11 +0200 X-MIMETrack: Serialize by Router on gvedoh01/H/Givaudan(Release 5.0.12 |February 13, 2003) at 28/10/2004 11:55:17, Serialize complete at 28/10/2004 11:55:17 Content-Type: text/plain; charset="iso-8859-1" X-Spam-Status: No, hits=5.3 required=7.5 tests=FVGT_s_OBFU_Q1,IMPRONONCABLE_1, 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 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i9S9gapH002966 Dear Mr. Korkin, Try CAChe (http://www.cachesoftware.com/cache/index.shtml)! Regards, Dr. Andras Borosy korkin[at]nanoandgiga.com Sent by: "Computational Chemistry List" 26.10.2004 19:36 To: chemistry[at]ccl.net cc: Subject: CCL:semi-emprical QM compter program for periodic systems? 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 -= 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) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ From chemistry-request@ccl.net Thu Oct 28 02:47:45 2004 Received: from lgdx04.lg.ehu.es (lgdx04.lg.ehu.es [158.227.1.36]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i9S7lfpH029983 for ; Thu, 28 Oct 2004 02:47:44 -0500 Received: by lgdx04.lg.ehu.es id KAA0000001511; Thu, 28 Oct 2004 10:00:09 +0200 (MET DST) Message-ID: <004401c4bcc4$27873200$222fe39e/at/lc.ehu.es> From: "Pablo Vitoria" To: "raquel crespin" , "CCL" References: <20041027145714.18264.qmail/at/web14126.mail.yahoo.com> Subject: Re: CCL:About Scratch usage in Gaussian Date: Thu, 28 Oct 2004 10:00:09 +0200 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 8bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2800.1437 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2800.1441 X-Spam-Status: No, hits=1.5 required=7.5 tests=MAILTO_TO_SPAM_ADDR 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 Rachel, As 335803017 words is 2.5 GB, you are hitting the 2GB file limit which was usual in Windows or Linux systems. You have two options.If you have access to the source code, you can recompile it with large file support (it can be done with g03 in Linux, I don4t know about g98 or other OS). If you don4t, you can split the .rwf in several parts using Link0 commands that must be at the beginning of your input file. For example, if you use /scratch as your scratch directory, you can split your .rwf file in two parts of less tan 2GB each including: %rwf=/scratch/1.rwf,245MW,/scratch/2.rwf,245MW I copy below from the g03 manual: %RWF=loc1,size1,loc2,size2, ... An alternate syntax is provided for splitting the Read-Write file among two or more disks (or file systems). Each location is followed by a maximum size for the file segment at that location. The default units for each size is words; the value may be optionally followed by KB, MB, GB, KW, MW or GW (with no intervening spaces) to indicate units. A value of -1 for any size parameter indicates that any and all available space may be used, and a value of 0 indicates that an existing segment should retain its current size. The locations may be either directory locations, or full pathnames. Note that directory specifications must include terminal slashes (on UNIX systems). Pablo -------------------------------------------------------- Pablo Vitoria Garcia Dpto. Qummica Inorganica, Facultad de Ciencias Universidad del Pams Vasco (UPV/EHU) Aptdo. 644 48080 Bilbao (Bizkaia) Tfno. 94 6015992 Fax. 94 6013500 ----- Original Message ----- From: "raquel crespin" To: Sent: Wednesday, October 27, 2004 4:57 PM Subject: CCL:About Scratch usage in Gaussian | 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 | | | -= 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) | -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ | | | | | | From chemistry-request@ccl.net Thu Oct 28 04:36:55 2004 Received: from gveu50.emea.givaudan.com ([57.68.15.178]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i9S9arpH002780; Thu, 28 Oct 2004 04:36:54 -0500 To: avw1557!at!ksu.edu Cc: chemistry!at!ccl.net, "Computational Chemistry List" Subject: Re: CCL:predicting circular dichroism spectra MIME-Version: 1.0 X-Mailer: Lotus Notes Release 5.0.11 July 24, 2002 Message-ID: From: andras.borosy!at!givaudan.com Date: Thu, 28 Oct 2004 11:49:33 +0200 X-MIMETrack: Serialize by Router on gvedoh01/H/Givaudan(Release 5.0.12 |February 13, 2003) at 28/10/2004 11:49:35, Serialize complete at 28/10/2004 11:49:35 Content-Type: text/plain; charset="iso-8859-1" X-Spam-Status: No, hits=5.5 required=7.5 tests=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 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i9S9atpH002784 Dear Mr. Wiznycia, Try Turbomole!. It is capable to calculate optical rotation, and much faster the Gaussian. Regards, Dr. Andras Borosy avw1557!at!ksu.edu Sent by: "Computational Chemistry List" 27.10.2004 02:59 To: chemistry!at!ccl.net cc: Subject: CCL:predicting circular dichroism spectra 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 -= 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) -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ From chemistry-request@ccl.net Thu Oct 28 05:33:23 2004 Received: from rinka.central.susx.ac.uk (rinka.central.susx.ac.uk [139.184.14.19]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i9SAXMpH004821 for ; Thu, 28 Oct 2004 05:33:23 -0500 Received: from dorothy.mols.susx.ac.uk ([139.184.113.152]) by rinka.central.susx.ac.uk with esmtp (Exim 4.10) id 1CN7nA-0000k5-00; Thu, 28 Oct 2004 11:46:04 +0100 Date: Thu, 28 Oct 2004 11:45:53 +0100 To: raquel crespin , chemistry..at..ccl.net Subject: Re: CCL:About Scratch usage in Gaussian Message-ID: <770000.1098960353..at..dorothy.mols.susx.ac.uk> In-Reply-To: <20041027145714.18264.qmail..at..web14126.mail.yahoo.com> References: <20041027145714.18264.qmail..at..web14126.mail.yahoo.com> Originator-Info: login-token=Mulberry:01xzHk5S6VR0bsYSdSJJAzX1daLaRMXfGIKl9ZUA==; token_authority=support..at..sussex.ac.uk X-Mailer: Mulberry/3.0.3 (Linux/x86) MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii; format=flowed Content-Transfer-Encoding: 7bit Content-Disposition: inline X-Sussex: true From: Georgina Aitken X-Spam-Status: No, hits=4.5 required=7.5 tests=MAILTO_TO_SPAM_ADDR,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 Raquel, you could try splitting up the rwf files that are generated during the calculation as these usually use the most memory. On the first line of your input file give the directory where the .rwf files are generated (e.g. work) followed by a the file names for each rwf file (e.g scratch1): %RWF=/work/scratch1,1900MB,/work/scratch2,1900MB,/work/scratch3,1900MB,/wor k/scratch4,1900MB %NoSave %chk=etc.chk .... You can generate as many rwf files as necessary. So that these files are automatically deleted once the calc has finished I put %Nosave command on the second line of my input file followed by the rest of the input for the calculation. Georgina Aitken --On Wednesday, October 27, 2004 07:57:14 -0700 raquel crespin wrote: > 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 > > > -= 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) > -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+ > > > > > From chemistry-request@ccl.net Thu Oct 28 04:52:28 2004 Received: from probity.mcc.ac.uk (probity.mcc.ac.uk [130.88.200.94]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i9S9qQpH003462 for >ccl.net>; Thu, 28 Oct 2004 04:52:27 -0500 Received: from tcc02.ch.man.ac.uk ([130.88.83.2] helo=TCC02) by probity.mcc.ac.uk with smtp (Exim 4.20) id 1CN79V-000LWX-Al for chemistry=at=ccl.net; Thu, 28 Oct 2004 11:05:05 +0100 Message-ID: <001801c4bcd5$0e40cc00$02535882@TCC02> Reply-To: "Mahesh" From: "Mahesh" To: Subject: Amber Paramters for Nickel Date: Thu, 28 Oct 2004 11:01:12 +0100 MIME-Version: 1.0 Content-Type: multipart/alternative; boundary="----=_NextPart_000_0015_01C4BCDD.6FC740A0" X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 6.00.2900.2180 X-MimeOLE: Produced By Microsoft MimeOLE V6.00.2900.2180 X-Scanner: exiscan for exim4 (http://duncanthrax.net/exiscan/) *1CN79V-000LWX-Al*J57Hdm2Fq4o* X-Spam-Status: No, hits=1.0 required=7.5 tests=HTML_50_60,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_0015_01C4BCDD.6FC740A0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear All: I want to do some QM/MM calculation on Nickel enzymes. Is there any MM parameters available for Nickel?. I checked in the = literature, I can't find any!!.=20 Thanks in adavnce, Regards, Mahesh S ------=_NextPart_000_0015_01C4BCDD.6FC740A0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Dear All:
 
I want to do some QM/MM calculation on = Nickel=20 enzymes.
 
Is there any MM parameters = available for=20 Nickel?. I checked in the literature,
I can't find any!!.
 
Thanks in adavnce,
 
Regards,
Mahesh S
------=_NextPart_000_0015_01C4BCDD.6FC740A0-- From chemistry-request@ccl.net Thu Oct 28 10:25:49 2004 Received: from hispania.ti.uam.es (hispania.ti.uam.es [150.244.9.54]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i9SFPlEB022618 for ; Thu, 28 Oct 2004 10:25:48 -0500 Received: from obelix.ti.uam.es (obelix.ti.uam.es [150.244.9.46]) by hispania.ti.uam.es (8.9.3/8.9.3/UAM) with ESMTP id RAA19389 for ; Thu, 28 Oct 2004 17:38:28 +0200 (MEST) Received: from uam-94b9880xr5r.uam.es (victor.qfa.uam.es [150.244.120.18])by obelix.ti.uam.es (8.12.11/8.11.3/UAM) with ESMTP id i9SFcIf5012363for ; Thu, 28 Oct 2004 17:38:23 +0200 Message-Id: <6.0.0.22.1.20041028173533.019f2320(at)pop.uam.es> X-Sender: vferro(at)pop.uam.es X-Mailer: QUALCOMM Windows Eudora Version 6.0.0.22 Date: Thu, 28 Oct 2004 17:38:22 +0200 To: CHEMISTRY(at)ccl.net From: Victor Ferro Subject: Localized orbitals in HyperChem??? Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii; format=flowed X-imss-version: 2.7 X-imss-result: Passed X-imss-approveListMatch: *@uam.es 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: Is it possible to calculate and to represent localized molecular orbitals using the HyperChem programm package (We have the version 5.11). Thanks a lot Victor From chemistry-request@ccl.net Thu Oct 28 16:32:59 2004 Received: from smtp2.es.uci.edu (smtp2.es.uci.edu [128.200.80.5]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i9SLWwkv023644 for ; Thu, 28 Oct 2004 16:32:58 -0500 Received: from frenkel.ps.uci.edu (frenkel.ps.uci.edu [128.200.11.119]) by smtp2.es.uci.edu (8.12.8/8.12.8) with ESMTP id i9SLjWsI023712 for ; Thu, 28 Oct 2004 14:45:33 -0700 Content-Type: text/plain; charset="us-ascii" From: wei Reply-To: wzhuang..at..uci.edu Organization: university of california at Irvine To: chemistry..at..ccl.net Subject: looking for a specific kind of proteins Date: Thu, 28 Oct 2004 14:39:53 -0400 User-Agent: KMail/1.4.1 MIME-Version: 1.0 Message-Id: <200410281439.54012.wzhuang..at..uci.edu> X-NACS_ES-MailScanner: No viruses found X-Spam-Status: No, hits=0.7 required=7.5 tests=DATE_IN_PAST_03_06 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 i9SLWxkv023650 Dear All: I am looking for a protein which can be used for the testing of my new simulation methodology. This protein needs to have a size smaller than 70 residues,several well defined secondary structure regions, it should be stable in water under room temperature and pressure. it should have several controversial folding pathways, each of them should be well defined ( the configuration models (coordinate files) of intermediate states can be found in the references). the size limit is not so strict, a larger size ( up to 300) will be ok. Thanks for the suggestion. From chemistry-request@ccl.net Thu Oct 28 14:48:28 2004 Received: from mail.vu.nl (mail.vu.nl [130.37.129.161]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i9SJmREB014066 for ; Thu, 28 Oct 2004 14:48:27 -0500 Received: from few.vu.nl (126-243.vu.surfnetthuis.nl [145.98.126.243]) by mail.vu.nl (8.11.6/8.11.6) with ESMTP id i9SJxeQ29232; Thu, 28 Oct 2004 21:59:40 +0200 Date: Thu, 28 Oct 2004 22:03:18 +0200 Subject: Re: CCL:predicting circular dichroism spectra Content-Type: text/plain; charset=WINDOWS-1252; format=flowed Mime-Version: 1.0 (Apple Message framework v553) Cc: CHEMISTRY..at..ccl.net To: avw1557..at..ksu.edu From: Marcel Swart In-Reply-To: Message-Id: <6961CA42-291C-11D9-82FF-000393AEC93C..at..few.vu.nl> X-Mailer: Apple Mail (2.553) X-MailScanner-Information: Please contact servicedesk..at..it.vu.nl for more information X-MailScanner: Found to be clean X-MailScanner-SpamCheck: geen spam, spamfilter (score=-4.9, vereist 5, BAYES_00 -4.90) X-Spam-Status: No, hits=1.5 required=7.5 tests=MAILTO_TO_SPAM_ADDR 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 i9SJmSEB014070 You could try ADF, that has this option implemented recently. See: http://www.scm.com for more information on the program, its utilities and how to obtain a trial license. On Thursday, Oct 28, 2004, at 11:49 Europe/Amsterdam, andras.borosy..at..givaudan.com wrote: > 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 dr. Marcel Swart Theoretische Chemie Vrije Universiteit Amsterdam Faculteit der Exacte Wetenschappen De Boelelaan 1083 1081 HV Amsterdam The Netherlands Tel +31-20-4447619 Fax +31-20-4447629 E-mail m.swart..at..few.vu.nl Web http://www.few.vu.nl/~swart