From owner-chemistry@ccl.net Mon Mar 16 04:08:00 2009 From: "ramchemi ramchemi . intnet.mu" To: CCL Subject: CCL: Anharmonic frequency Message-Id: <-38857-090316040342-25105-mgwGcNDfLW6nInsFIwqI5A!A!server.ccl.net> X-Original-From: "ramchemi" Content-Type: multipart/alternative; boundary="----=_NextPart_000_00EA_01C9A62F.5E7269C0" Date: Mon, 16 Mar 2009 12:04:33 +0400 MIME-Version: 1.0 Sent to CCL by: "ramchemi" [ramchemi__intnet.mu] This is a multi-part message in MIME format. ------=_NextPart_000_00EA_01C9A62F.5E7269C0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Dear CCL'ers: We have optimised a molecule and completed frequency, harmonic, = computation at DFT/B3LYP level. We tried anharmonic computation using the same optimised structure. Some of the anharmonic frequencies are larger than corresponding = harmonic frequencies. One of the anharmonic frequencies is even negative. However we did not encounter the same using MP2 level. Is this usual? If it is unusual, any explanation? Many thanks P Ramasami ------=_NextPart_000_00EA_01C9A62F.5E7269C0 Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
Dear CCL'ers:
 
We have optimised a molecule and = completed=20 frequency, harmonic, computation at DFT/B3LYP level.
 
We tried anharmonic computation using = the same=20 optimised structure.
 
Some of the anharmonic frequencies are = larger than=20 corresponding harmonic frequencies.
 
One of the anharmonic frequencies is = even=20 negative.
 
However we did not encounter the same = using MP2=20 level.
 
Is this usual?
 
If it is unusual, any = explanation?
 
Many thanks
 
P Ramasami
 
 
 
 
 
------=_NextPart_000_00EA_01C9A62F.5E7269C0-- From owner-chemistry@ccl.net Mon Mar 16 09:27:01 2009 From: "Craig Lucas craig.lucas%x%nag.co.uk" To: CCL Subject: CCL: Free Fortran and HPC training for UK researchers Message-Id: <-38858-090316092400-6949-uzlduPO5zokyq9rb93Gyew]_[server.ccl.net> X-Original-From: "Craig Lucas" Date: Mon, 16 Mar 2009 09:23:56 -0400 Sent to CCL by: "Craig Lucas" [craig.lucas,,nag.co.uk] NAG is pleased to announce more free High Performance Computing (HPC) training for UK researchers. NAG provides Computational Science and Engineering (CSE) support for HECToR, the UK Supercomputing Service. You are eligible for training, for which there is no charge, if you are a HECToR user or your work is covered by the remit of either EPSRC, BBSRC or NERC. We provide a regular schedule of courses that cover Fortran 95, general HPC topics, such as MPI and OpenMP, as well material specific to HECToR. We can also provide training tailored to your specific requirements and deliver courses at your institution. For further information and our current training schedule and locations please see: http://www.hector.ac.uk/cse/training/ A full list of available courses and contact details are here: http://www.hector.ac.uk/cse/training/courselist/ For more information about NAG, HECToR and the CSE service please see the following links: http://www.nag.co.uk http://www.hector.ac.uk/ http://www.hector.ac.uk/cse/ The NAG CSE Team From owner-chemistry@ccl.net Mon Mar 16 10:29:01 2009 From: "Steve Williams willsd[-]appstate.edu" To: CCL Subject: CCL:G: Anharmonic frequency Message-Id: <-38859-090316084429-20592-vuRGkFisi0kNuf9WBM6Ngg~~server.ccl.net> X-Original-From: Steve Williams Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 16 Mar 2009 08:12:18 -0400 MIME-Version: 1.0 Sent to CCL by: Steve Williams [willsd-*-appstate.edu] I do not know the extent to which this is usual, but I have seen it before, using Gaussian to compute anharmonic frequencies. It also seemed to me that the problem was a bit worse with Pople basis sets, compared to Dunning basis sets. The problem was less pronounced with Qchem, but I had more trouble juggling the many anharmonic options in that program. The VSCF method available in GAMESS has one major advantage: it can compute IR intensities for multi-quantum excitations (overtones and combination bands). It has a major disadvantage as well: it is terribly slow. A ten atom molecule with 24 fundamentals required a bit less than 1.9 years of cpu on a 3GHz Xeon (3 months wall clock) using MP2 with a triple zeta basis set. Steve Williams ramchemi ramchemi . intnet.mu wrote: > Dear CCL'ers: > > We have optimised a molecule and completed frequency, harmonic, > computation at DFT/B3LYP level. > > We tried anharmonic computation using the same optimised structure. > > Some of the anharmonic frequencies are larger than corresponding > harmonic frequencies. > > One of the anharmonic frequencies is even negative. > > However we did not encounter the same using MP2 level. > > Is this usual? > > If it is unusual, any explanation? > > Many thanks > > P Ramasami > > > > > From owner-chemistry@ccl.net Mon Mar 16 11:04:00 2009 From: "Paul Kung pk+*+dotmatics.com" To: CCL Subject: CCL: Announcements from Dotmatics Limited Message-Id: <-38860-090315204053-11301-EAB/jkHCwRf76aUv791/SA.:.server.ccl.net> X-Original-From: "Paul Kung" Date: Sun, 15 Mar 2009 20:40:49 -0400 Sent to CCL by: "Paul Kung" [pk- -dotmatics.com] Dear CCL, We at Dotmatics, a provider of world class informatics and business intelligence solutions, are proud to announce that we have opened an office in North America. The new office was opened in response to the huge interest and rapidly growing customer base across the USA. Stephen Gallagher, Chief Executive Officer of Dotmatics said, "This is a real milestone for Dotmatics. In the last year or so, we have made huge progress in the US market. Whilst we have always been able to serve our customers well due to our products' low cost of ownership, we can now support our customers locally." The new offices are located in the Del Mar region of San Diego, also known as the Biotech Beach, where more than 500 of the world's top pharma and biotechs are located. About Dotmatics By enabling discovery organizations to share and use their research information more efficiently, the company's aims are to facilitate the generation of strategic knowledge, making the right information available to the right person, at the right time and to boost customers' productivity by maximizing their information and knowledge awareness across the spectrum of their discovery activities. Some product highlights: Browser - web-based tool for querying, browsing and visualizing biological databases such as IDBS' ActivityBase and any chemical database. Vortex - world-class visualization and analytics platform for scientific and non-scientific data. Gateway - securely enables research teams to share information internally and with external partners. Pinpoint - powerful Oracle chemical cartridge for querying and integrating chemical databases(i). Pinpoint represents world-class indexing and search performance at a cost-effective price. Register - flexible and scalable chemical registration system. Nucleus - map and import biological and non-biological data files into an Oracle database. (i) Developed in collaboration with Astex Therapeutics. For general enquires please contact sales%%dotmatics.com or visit our website www.dotmatics.com. For more information, please contact Bill Bailey Global Account Manager +44(0)1279 654 123 +44(0)1279 653 088 (FAX) Website: www.dotmatics.com or Europe: 1-2 Thorley Hall Stables Bishops Stortford Hertfordshire CM23 4BE UK or North America: 12526 High Bluff Drive Suite 300 San Diego, CA 92130 USA Regards, Paul Kung From owner-chemistry@ccl.net Mon Mar 16 12:22:01 2009 From: "Petra Imhof petra.imhof]~[iwr.uni-heidelberg.de" To: CCL Subject: CCL: Molecular Kinetics 2009 Conference Berlin Message-Id: <-38861-090316070105-30453-8kYPQipGRdZwBT9ElcxU0A:-:server.ccl.net> X-Original-From: Petra Imhof Content-Disposition: inline Content-Transfer-Encoding: 8bit Content-Type: Text/Plain; charset="iso-8859-1" Date: Mon, 16 Mar 2009 11:15:24 +0100 MIME-Version: 1.0 Sent to CCL by: Petra Imhof [petra.imhof[-]iwr.uni-heidelberg.de] Dear colleagues, on behalft of a friend I'd like to forward the following announcement of interesting conference: ---------- Forwarded Message ---------- Subject: Molecular Kinetics 2009 Conference Berlin Date: Sunday 15 March 2009 23:05 > From: Frank Noe To: "Imhof, Petra" Dear colleagues, we are happy to invite you to participate in the international workshop Molecular Kinetics 2009 at FU Berlin, Germany May 2009, 26-30 http://page.mi.fu-berlin.de/prinz/index.php which has the aim of bringing together people who are working on models of molecular kinetics, particularly concerning processes such as conformational changes, folding and macromolecular interactions. In particular, we would like to strengthen connections between theoretical biophysicists, mathematicians and experimentalists. Applications for registration are now accepted at: http://page.mi.fu-berlin.de/prinz/anmelden.php Registration is open until March 31st. The registration fee is 250 EUR (about 330 USD) Confirmed Speakers include: Experimentalists: * Alexiev, Ulrike Freie Universität Berlin, Germany * Brujic, Jasna New York University, USA * Eaton, William National Institute of Health (NIH), USA * Gruebele, Martin University of Illinois at Urbana-Champaign, USA * Nienhaus, Ulrich Universität Ulm, Germany * Seidel, Claus Universität Düsseldorf, Germany Theoretical Biophysicists * Berne, Bruce New York University, USA * Bolhuis, Peter Vrije Universiteit Amsterdam, The Netherlands * Chandler, David University of California, Berkeley, USA * Chodera, John University of California, Berkeley, USA * Cicotti, Giovanni La Sapienza Rome, Italy * Dellago, Christoph University of Vienna, Austria * Gräter, Frauke Universität Heidelberg, Germany * Hummer, Gerhard National Institute of Health (NIH), USA * Laio, Alessandro ETH Zürich, USI Campus Lugano, Switzerland * Levitt, Michael Stanford University, USA * Pande, Vijay Stanford University, USA * Schulten, Klaus University of Illinois at Urbana-Champaign, USA * Shaw, David D E Shaw Research, USA * Swope, Bill IBM Almaden Research Center, USA * Tuckerman, Mark New York University, USA Mathematicians: * Deuflhard, Peter Zuse Institut Berlin, Germany * Horenko, Illia Freie Universität Berlin, Germany * Kapral, Raymond University of Toronto, Canada * Noé, Frank Freie Universität Berlin, Germany * Schütte, Christof Freie Universität Berlin, Germany * Vanden-Eijnden, Eric Courant Institute New York, USA * Weber, Marcus Zuse Institut Berlin, Germany Best regards, the organizers, Frank Noe, Christof Schütte (FU Berlin) Eric Vanden-Eijnden (Courant Institute New York) John Chodera (Berkeley) Vijay Pande (Stanford) -- Dr. Frank Noe Group Leader Computational Molecular Biology DFG Research Center Matheon FU Berlin, Arnimallee 6, 14195 Berlin phone +49 (0)30 838 75354 fax +49 (0)30 838 75412 email noe{:}math.fu-berlin.de ------------------------------------------------------- -- Petra Imhof IWR - Interdisziplinary Center for Scientific Computing University of Heidelberg, INF 368, D-69120 Heidelberg, GERMANY Telephone: +49 6221 54 8801, Telefax: +49 6221 54 8868 E-mail: petra.imhof{:}iwr.uni-heidelberg.de http://spider.iwr.uni-heidelberg.de/~pimhof/ From owner-chemistry@ccl.net Mon Mar 16 12:56:00 2009 From: "Philippe Carbonniere philippe.carbonniere,+,univ-pau.fr" To: CCL Subject: CCL: Anharmonic frequency Message-Id: <-38862-090316113306-19940-YaXZhadrSltCN3UFOQTtwg-*-server.ccl.net> X-Original-From: Philippe Carbonniere Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 16 Mar 2009 16:01:40 +0100 MIME-Version: 1.0 Sent to CCL by: Philippe Carbonniere [philippe.carbonniere|,|univ-pau.fr] Generally, These terms concern the low modes (below 600 cm-1) which are very badly described by a quartic force field expanded in normal coordinates. A such quartic force field yield some abnormally high cubic and quartic force constants, namely for the couplings between the low modes and the stretching modes. Their values can reach 2-3 times the value of the harmonic stretchings One of the possibility is to remove the plagued anharmonic constants > from the potential for the anharmonic treatment. Sincerely yours, Philippe Carbonniere ramchemi ramchemi . intnet.mu a écrit : > Dear CCL'ers: > > We have optimised a molecule and completed frequency, harmonic, > computation at DFT/B3LYP level. > > We tried anharmonic computation using the same optimised structure. > > Some of the anharmonic frequencies are larger than corresponding > harmonic frequencies. > > One of the anharmonic frequencies is even negative. > > However we did not encounter the same using MP2 level. > > Is this usual? > > If it is unusual, any explanation? > > Many thanks > > P Ramasami > > > > > -- Philippe Carbonnière, Maître de conférence Institut Pluridisciplinaire de Recherche en Environnement et Matériaux (IPREM, UMR5254) Laboratoire de Chimie Physique (LCP) F-64000 Pau Tel : 00 33 5 59 40 78 58 Fax : 00 33 5 59 40 78 62 From owner-chemistry@ccl.net Mon Mar 16 13:32:00 2009 From: "Nir London nir=rosettadesigngroup.com" To: CCL Subject: CCL: What is your favorite molecular viewer ? Message-Id: <-38863-090316132941-16382-fNepvFDDrYlCO3lYNImSxg(-)server.ccl.net> X-Original-From: "Nir London" Date: Mon, 16 Mar 2009 13:29:37 -0400 Sent to CCL by: "Nir London" [nir++rosettadesigngroup.com] There is a poll going on at the macromolecular modeling blog "What is your favorite molecular viewer?" http://rosettadesigngroup.com/blog/284/what-is-your-favorite-molecular-viewer/ Cast your vote for your favorite viewer, but more importantly drop a comment as to why YOUR viewer is the best. Nir London. Rosetta Design Group. http://rosettadesigngroup.com/blog/ From owner-chemistry@ccl.net Mon Mar 16 14:36:00 2009 From: "Veronica Ferraresi Curotto veroferraresi~!~gmail.com" To: CCL Subject: CCL:G: NBO $CHOOSE PROBLEM Message-Id: <-38864-090316143345-27131-HYdNtXetJS2ps197Pd3RZA]![server.ccl.net> X-Original-From: "Veronica Ferraresi Curotto" Date: Mon, 16 Mar 2009 14:33:41 -0400 Sent to CCL by: "Veronica Ferraresi Curotto" [veroferraresi!^!gmail.com] Hello, I'm trying to perform an NBO analysis with $CHOOSE keylist in gaussian, with NBO program version 3.1... I've been trying to reproduce the examples of formaldehide from the tutorial, with no success. These are the inputs: %chk=formaldehido_lewis_1.chk #p hf/6-31g* pop=nbo estructura de lewis 1 para formaldehido 0 1 C H 1 dist H 1 dist 2 120.0 O 1 dist 3 120.0 2 180.0 dist 1.15 $CHOOSE lone 4 2 end bond s 1 2 s 1 3 d 1 4 end $END %chk=formaldehido_lewis_2.chk #p hf/6-31g* pop=nbo estructura de lewis 2 para formaldehido 0 1 C H 1 dist H 1 dist 2 120.0 O 1 dist 3 120.0 2 180.0 dist 1.15 $CHOOSE lone 1 1 4 1 end bond s 2 3 t 1 4 end $END I've tried both G98 and G03, but it seems that they do not recognise $choose keylist, both lewis structures give EXACTLY the same numbers. Thank you very much for your help, Vernica Ferraresi Curotto Centro de Qumica Inorgnica Universidad Nacional de La Plata From owner-chemistry@ccl.net Mon Mar 16 16:48:01 2009 From: "Ralf Tonner ralf.tonner^_^googlemail.com" To: CCL Subject: CCL:G: NBO $CHOOSE PROBLEM Message-Id: <-38865-090316162805-7422-wwlhmYQsWxauwntyging6Q*server.ccl.net> X-Original-From: Ralf Tonner Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Tue, 17 Mar 2009 08:27:39 +1200 MIME-Version: 1.0 Sent to CCL by: Ralf Tonner [ralf.tonner^googlemail.com] Hi Veronica, the route section should include: >pop(nboread) This enables NBO to read the additional input provided by the CHOOSE-Keyword at the end of the file. By the way: NBO demands the keyword "alpha" after $CHOOSE, even in closed-shell calculations. So your input would finally be: > %chk=formaldehido_lewis_1.chk > #p hf/6-31g* pop=nboread > > estructura de lewis 1 para formaldehido > > 0 1 > C > H 1 dist > H 1 dist 2 120.0 > O 1 dist 3 120.0 2 180.0 > > dist 1.15 > >$NBO >$END >$CHOOSE >alpha > lone > 4 2 end > bond > s 1 2 s 1 3 d 1 4 end >$END The example can't work. Hope this helps Ralf. -- Dr. Ralf Tonner Postdoctoral Research Fellow Centre for Theoretical Chemistry and Physics New Zealand Institute for Advanced Study Massey University Albany NEW ZEALAND Phone (64) 09 414 0800 extn 9894 Fax (64) 09 443 9779 http://ctcp.massey.ac.nz/ and http://www.nzias.ac.nz/ ---- Veronica Ferraresi Curotto veroferraresi~!~gmail.com wrote: > Sent to CCL by: "Veronica Ferraresi Curotto" [veroferraresi!^!gmail.com] > Hello, > I'm trying to perform an NBO analysis with $CHOOSE keylist in gaussian, with NBO program version 3.1... > I've been trying to reproduce the examples of formaldehide from the tutorial, with no success. These are the inputs: > > %chk=formaldehido_lewis_1.chk > #p hf/6-31g* pop=nbo > > estructura de lewis 1 para formaldehido > > 0 1 > C > H 1 dist > H 1 dist 2 120.0 > O 1 dist 3 120.0 2 180.0 > > dist 1.15 > > > $CHOOSE > lone > 4 2 end > bond > s 1 2 s 1 3 d 1 4 end > $END > > > > %chk=formaldehido_lewis_2.chk > #p hf/6-31g* pop=nbo > > estructura de lewis 2 para formaldehido > > 0 1 > C > H 1 dist > H 1 dist 2 120.0 > O 1 dist 3 120.0 2 180.0 > > dist 1.15 > > > $CHOOSE > lone > 1 1 4 1 end > bond > s 2 3 t 1 4 end > $END > > I've tried both G98 and G03, but it seems that they do not recognise $choose keylist, both lewis structures give EXACTLY the same numbers. > Thank you very much for your help, > Vernica Ferraresi Curotto > Centro de Qumica Inorgnica > Universidad Nacional de La Plata> > > From owner-chemistry@ccl.net Mon Mar 16 17:24:01 2009 From: "Bin Pan binpan-.-MIT.EDU" To: CCL Subject: CCL:G: using gaussian to do steepest descent optimization Message-Id: <-38866-090316094535-18629-S4m5LfXMwrhyxmxk582GnQ!^!server.ccl.net> X-Original-From: Bin Pan Content-Type: text/plain; charset="us-ascii"; format=flowed Date: Mon, 16 Mar 2009 09:13:55 -0400 Mime-Version: 1.0 Sent to CCL by: Bin Pan [binpan**MIT.EDU] Hi CCLer's, I have a question about using Gaussian quantum package. Due to reasons for developing an algorithm, I only want to interface with Gaussian to do the steepest descent optimization. However, I found in OPT keyword, STEEP is not enough to specify that, because it is still use Berny algorithm to do the optimization with some non-zero Hessian. Is there a convenient way to specify a zero Hessian initially and use UpdateMethod=NONE in OPT? Thank you in advance! From owner-chemistry@ccl.net Mon Mar 16 20:37:01 2009 From: "Manchester, John John.Manchester*_*astrazeneca.com" To: CCL Subject: CCL: QSAR software Message-Id: <-38867-090313182404-31568-IswKAodyLVcrj0lj7gdZkg**server.ccl.net> X-Original-From: "Manchester, John" Content-class: urn:content-classes:message Content-Transfer-Encoding: base64 Content-Type: text/plain; charset="UTF-8" Date: Fri, 13 Mar 2009 17:23:46 -0400 MIME-Version: 1.0 Sent to CCL by: "Manchester, John" [John.Manchester]-[astrazeneca.com] U0FNRkEgbWlnaHQgYmUgdXNlZnVsIGZvciB5b3UgYXMgIm9wZW4gc291cmNlIDNEIFFTQVIuIiAg U291cmNlIGNvZGUgY2FuIGJlIGRvd25sb2FkZWQgZnJvbSBoZXJlOiBodHRwOi8vcHVicy5hY3Mu b3JnL2RvaS9zdXBwbC8xMC4xMDIxL2NpODAwMDA5dS4gIEl0IHVzZXMgT0VjaGVtIGxpYnJhcnks IHdoaWNoIGNhbiBiZSBvYnRhaW5lZCBmb3IgYWNhZGVtaWMgdXNlIGZyb20gT3BlbkV5ZSAoaHR0 cDovL3d3dy5leWVvcGVuLmNvbSkuDQoNCllvdSB3aWxsIHN0aWxsIG5lZWQgc29tZSBzb2Z0d2Fy ZSBmb3IgZml0dGluZyBtb2RlbHMuICBSIGlzIG5vdCBkaWZmaWN1bHQgdG8gbGVhcm4gYW5kIHRo 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ZXNzYWdlczogaHR0cDovL3d3dy5jY2wubmV0L2NoZW1pc3RyeS9zZWFyY2hjY2wvaW5kZXguc2h0 bWwNCg0KSWYgeW91ciBtYWlsIGJvdW5jZXMgZnJvbSBDQ0wgd2l0aCA1LjcuMSBlcnJvciwgY2hl Y2s6DQogICAgICBodHRwOi8vd3d3LmNjbC5uZXQvc3BhbW1lcnMudHh0DQoNClJURkk6IGh0dHA6 Ly93d3cuY2NsLm5ldC9jaGVtaXN0cnkvYWJvdXRjY2wvaW5zdHJ1Y3Rpb25zLw0KDQoNCg== From owner-chemistry@ccl.net Mon Mar 16 21:12:00 2009 From: "David Hose Anthrax_brothers]~[hotmail.com" To: CCL Subject: CCL:G: Anharmonic frequency Message-Id: <-38868-090316195033-10606-kC3jADUAzy4UQ8MwUVg/HA ~~ server.ccl.net> X-Original-From: "David Hose" Date: Mon, 16 Mar 2009 19:50:29 -0400 Sent to CCL by: "David Hose" [Anthrax_brothers{:}hotmail.com] Philippe, Out of interest how do you remove these anharmonic constants in G03? It might be a 'dumb' question to most, but I'm still learning how to use some aspects of Gaussian, so any guidance would be appreciated. TIA Regards, Dave. Generally, These terms concern the low modes (below 600 cm-1) which are very badly described by a quartic force field expanded in normal coordinates. A such quartic force field yield some abnormally high cubic and quartic force constants, namely for the couplings between the low modes and the stretching modes. Their values can reach 2-3 times the value of the harmonic stretchings One of the possibility is to remove the plagued anharmonic constants > from the potential for the anharmonic treatment. Sincerely yours, Philippe Carbonniere ramchemi ramchemi . intnet.mu a crit : > Dear CCL'ers: > > We have optimised a molecule and completed frequency, harmonic, > computation at DFT/B3LYP level. > > We tried anharmonic computation using the same optimised structure. > > Some of the anharmonic frequencies are larger than corresponding > harmonic frequencies. > > One of the anharmonic frequencies is even negative. > > However we did not encounter the same using MP2 level. > > Is this usual? > > If it is unusual, any explanation? > > Many thanks > > P Ramasami > > > > > -- Philippe Carbonnire, Matre de confrence Institut Pluridisciplinaire de Recherche en Environnement et Matriaux (IPREM, UMR5254) Laboratoire de Chimie Physique (LCP) F-64000 Pau Tel : 00 33 5 59 40 78 58 Fax : 00 33 5 59 40 78 62 From owner-chemistry@ccl.net Mon Mar 16 22:30:00 2009 From: "veronica ferraresi veroferraresi{=}gmail.com" To: CCL Subject: CCL: NBO $CHOOSE PROBLEM Message-Id: <-38869-090316201016-12133-+CKpVwiNIjsab6VZTGo7pA---server.ccl.net> X-Original-From: veronica ferraresi Content-Type: multipart/alternative; boundary=00163646c20063229d0465449a21 Date: Mon, 16 Mar 2009 20:13:49 -0300 MIME-Version: 1.0 Sent to CCL by: veronica ferraresi [veroferraresi-x-gmail.com] --00163646c20063229d0465449a21 Content-Type: text/plain; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hello Ralf, thanks a lot for your reply, I've tried the input exactly like you wrote it and it worked! Ver=F3nica. --00163646c20063229d0465449a21 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Hello Ralf, thanks a lot for your reply, I've tried the input exactly l= ike you wrote it and it worked!
Ver=F3nica.


--00163646c20063229d0465449a21-- From owner-chemistry@ccl.net Mon Mar 16 23:28:00 2009 From: "shabbir m shabbir,+,nenu.edu.cn" To: CCL Subject: CCL: two different systems stability Message-Id: <-38870-090314162009-25443-PAiFTbQbxE7pgptpzKsUmw%server.ccl.net> X-Original-From: "shabbir m" Date: Sat, 14 Mar 2009 16:20:05 -0400 Sent to CCL by: "shabbir m" [shabbir/./nenu.edu.cn] Hello dear ccl users, I have theoretically designed an alkali metal complex with cluster and now, wondering about its stability. I have calculated its vertical ionization potential that is about 6.53ev which is 4eV less that its cluster used in its complex formation. Although HOMO-LUMO gap has also decreased after the formation of alkali metal-cluster complex. Now my question are; 1- Is there any limit of ionization potential value above which we can say that the compounds with this or higher value will be stable? 2- Any other parameter besides above that can compare the stability of two different systems i.e. cluster and alkali-cluster complex? I have dire need of comments about this problem. Thanks for kind cosidrations! shabbir#nenu.edu.cn