From chemistry-request@server.ccl.net Mon Aug 14 03:33:14 2000 Received: from angelos.phc.chalmers.se (angelos.phc.chalmers.se [129.16.97.41]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA08909 for ; Mon, 14 Aug 2000 03:33:13 -0400 Received: from josiah.phc.chalmers.se (josiah.phc.chalmers.se [129.16.97.20]) by angelos.phc.chalmers.se (8.9.3/8.9.3) with ESMTP id JAA14986 for ; Mon, 14 Aug 2000 09:32:49 +0200 From: Kim Bolton Received: (from kim@localhost) by josiah.phc.chalmers.se (8.8.8/8.8.8) id JAA21112 for CHEMISTRY@server.ccl.net; Mon, 14 Aug 2000 09:32:48 +0200 Date: Mon, 14 Aug 2000 09:32:48 +0200 Message-Id: <200008140732.JAA21112@josiah.phc.chalmers.se> To: CHEMISTRY@server.ccl.net Subject: S squared values with DFT Hello, I am running DFT calculations on 3-atom vanadium clusters. There is thus one (or three) unpaired electron, i.e., the ground state should be a doublet (or quartet ..). This means that the S**2 (S squared) value that I get should be 0.75. However, I am getting values that vary from 0.77 to 10.1 (even though I have specified a doublet in the input file). Should I be concerned about this or are S**2 values meaningless in DFT calculations? If these values are of significance, how can I force my calculations to give me S**2=0.75? Many thanks, Kim Bolton From chemistry-request@server.ccl.net Mon Aug 14 06:00:41 2000 Received: from angelos.phc.chalmers.se (angelos.phc.chalmers.se [129.16.97.41]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id GAA09578 for ; Mon, 14 Aug 2000 06:00:40 -0400 Received: from josiah.phc.chalmers.se (josiah.phc.chalmers.se [129.16.97.20]) by angelos.phc.chalmers.se (8.9.3/8.9.3) with ESMTP id MAA10781; Mon, 14 Aug 2000 12:00:29 +0200 Received: (from kim@localhost) by josiah.phc.chalmers.se (8.8.8/8.8.8) id MAA15073; Mon, 14 Aug 2000 12:00:29 +0200 Date: Mon, 14 Aug 2000 12:00:29 +0200 (MDT) From: Kim Bolton To: CHEMISTRY@server.ccl.net cc: varga@fy.chalmers.se Subject: Relatistic effects in Gaussian calculations Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from QUOTED-PRINTABLE to 8bit by server.ccl.net id GAA09579 Dear CClers, I have received a question from a colleague, and wondered if any of you know the answer(s). It may be best if you reply directly to him (varga@fy.chalmers.se). Many thanks, Kim ------------------------------------------------------ Hi Kim, All my future research exclusively deals with superheavy elements, particularly transactinides (Z>103). I've been working in that field partially but I considered only small molecules (M-tetrachlorides, M-oxychlorides and -halides, M: E104,E105,E106,E107). Within my four-component DFT code I could calculate binding energies and the geometries of such species. However, the accuracy is not sufficient enough (I'd say for the binding energies 0.2-0.4 eV, but the geometries are quite good reproduced compared to the experiment). Usually we can predict the trends of the physico-chemical properties (enthalpies, volatilities,..) of these superheavy elements correctly compared to their homologues in the periodic table by analyzing the overlap integrals and a population analysis, which means that the predictions are made indirectly. Now we want to extend the research: 1) stability of big complexes in solutions (hydrolysis, solution effects,...) 2) smaller molecules in the gas-phase (e.g. [E108]O_4): polarizabilities, van-der-Waals coefficients, adsorption on surfaces 3) reaction paths for chemical reactions of small molecules 4) reaction rate coefficients I guess there is no universal computer code which includes all these points. I know that GAUSSIAN is very good for electronic and geometric structures but I doubt that it can handle spin-orbit effects properly. Furthermore, are there basis sets for heavy elements? How good is the relativistic Pseudopotential? Thank you, Sven ========================================================================== Dr. Sven Varga phone: +46 31-772 3675 Chalmers University of Technology Fax : +46 31-772 3496 Department of Experimental Physics email: varga@fy.chalmers.se S-41296 Göteborg wwweb: http://fy.chalmers.se/f3c/ ========================================================================== From chemistry-request@server.ccl.net Mon Aug 14 07:23:38 2000 Received: from silver.ch.unito.it (silver.ch.unito.it [130.192.118.1]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA10730 for ; Mon, 14 Aug 2000 07:23:37 -0400 Received: from chpc47.ch.unito.it (chpc47.ch.unito.it [130.192.118.47]) by silver.ch.unito.it (8.9.3/8.9.3) with SMTP id NAA07326 for ; Mon, 14 Aug 2000 13:37:47 +0200 (MET DST) Message-Id: <3.0.3.32.20000814131807.007bd670@silver.ch.unito.it> X-Sender: teorica@silver.ch.unito.it (Unverified) X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.3 (32) Date: Mon, 14 Aug 2000 13:18:07 +0200 To: chemistry@ccl.net From: Theoretical Chemistry Group Subject: Fortran 90 compiler on Linux Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" We installed 15 PC (Linux RedHat) for students exercises. They should use Frotran90. We need suggestions on possible solutions. Thanks, Carla Roetti Theoretical Chemistry Group University of Torino Via Giuria 5 - I 10125 Torino Italy Phone: +39 011 670 7564 Fax: +39 011 670 7855 E mail teorica@ch.unito.it From chemistry-request@server.ccl.net Mon Aug 14 10:32:32 2000 Received: from terra.ifi.unicamp.br (terra.ifi.unicamp.br [143.106.6.20]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA11322 for ; Mon, 14 Aug 2000 10:32:26 -0400 Received: from ifi.unicamp.br (lua [143.106.6.13]) by terra.ifi.unicamp.br (8.9.3/8.9.3) with ESMTP id LAA18868 for ; Mon, 14 Aug 2000 11:30:02 -0300 (BSC) Received: (from daemon@localhost) by ifi.unicamp.br (8.9.3/8.9.3) id LAA05996 for ; Mon, 14 Aug 2000 11:29:53 -0300 (BSC) Received: from apos17a.ifi.unicamp.br(143.106.39.178), claiming to be "dasf.ifi.unicamp.br" via SMTP by lua.ifi.unicamp.br, id smtpdAAAa001TX; Mon Aug 14 11:29:43 2000 Message-Id: <4.3.2.7.0.19990814112805.00b32a30@143.106.6.13> X-Sender: dasf@143.106.6.13 X-Mailer: QUALCOMM Windows Eudora Version 4.3.2 Date: Sat, 14 Aug 1999 11:30:53 -0300 To: chemistry@ccl.net From: Demetrio Antonio da Silva Filho Subject: Dipole Moment for CIS Root Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1"; format=flowed Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id KAA11323 Dear CCL'ers, I want to calculate the dipole moment for each excited stated calculated using CI-Singles methodology in Gaussian 94 Package. Does anybody knows which keyword I need to specify to do this? Thanks in advance, Demetrio Filho _____________________________________ Demetrio A. da Silva Filho UNICAMP - IFGW Prédio D - Sala 17 CEP 13083-970 C.Postal 6165 Campinas - SP - Brasil _____________________________________ "Se não houver frutos, valeu a beleza das flores. Se não houver flores, valeu a sombra das folhas. Se não houver folhas, valeu a intenção da semente." Henfil From chemistry-request@server.ccl.net Mon Aug 14 14:28:23 2000 Received: from psimd-nt.baltimore.oxmol.com (psimd-nt.baltimore.oxmol.com [134.172.64.70]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA12222 for ; Mon, 14 Aug 2000 14:28:17 -0400 Message-ID: <1C9A542974ECD21199820020AF267C003A3F06@psimd-nt.baltimore.oxmol.com> From: "Douglas A. Smith" To: chemistry@ccl.net Cc: JManchester@arqule.com Subject: FW: CCL:QSARs for molar absorptivity? Date: Mon, 14 Aug 2000 14:33:08 -0400 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" John: If you have Tsar or our new Tsar for Windows, along with VAMP (Tim Clark's semiempirical MO package that comes with the 3D version of Tsar) then you can perform calculations of UV/vis spectra using standard CI methods. Because Tsar works using a spreadsheet format, you can set up and calculate this and other properties for tens of thousands of compounds at once. You can also use the Neural Network capability within Tsar to create a model for molecular absorptivity based on your UV spectra calculations, other descriptors, and experimental data. Tsar runs on SGI while Tsar for Windows runs on Intel and Intel-compatible processors. The complete Tsar for Windows package, including VAMP, is quite reasonably priced. For more information on these products, please contact me via email at dsmith@oxmol.com or your local OMG sales representative. Doug Douglas A. Smith, Ph.D. voice: 410-527-4571 Product Manager fax: 410-527-4599 Oxford Molecular Group email: dsmith@oxmol.com Executive Plaza III, Suite 1100 http://www.oxmol.com 11350 McCormick Road Hunt Valley, MD 21031 > > >From: "Manchester, John" > >To: "'chemistry@ccl.net'" > >Subject: CCL:QSARs for molar absorptivity? > >Date: Fri, 11 Aug 2000 16:38:46 -0400 > > > >Hi CCLers, > > > >I'm looking for methods to estimate extinction coefficients > (seems like > >there ought to be some fragment-based models), or at least > cheap ways to > >calculate the UV absorption spectra for lots of compounds. > I'd be most > >grateful for any information, and will summarize for the net. > > > >Thanks in advance, > >John > > > >John Manchester > >Senior Scientist Computational Design & > Informatics > >tel: 781-994-0317 ArQule, Inc. > >fax: 781-938-9789 19 Presidential Way > >jmanchester@arqule.com Woburn, MA 01801 > >http://www.arqule.com > > > > > > From chemistry-request@server.ccl.net Mon Aug 14 10:36:41 2000 Received: from web703.mail.yahoo.com (web703.mail.yahoo.com [128.11.23.23]) by server.ccl.net (8.8.7/8.8.7) with SMTP id KAA11348 for ; Mon, 14 Aug 2000 10:36:40 -0400 Received: (qmail 6325 invoked by uid 60001); 14 Aug 2000 14:38:12 -0000 Message-ID: <20000814143812.6324.qmail@web703.mail.yahoo.com> Received: from [141.161.229.26] by web703.mail.yahoo.com; Mon, 14 Aug 2000 07:38:12 PDT Date: Mon, 14 Aug 2000 07:38:12 -0700 (PDT) From: Aaron First Subject: Merk Compounds database To: CHEMISTRY@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Hi, CCLers, I want to know where could I find the Merk Compound database in mol2(or SD) file format. Thanks for consideration. Aaron __________________________________________________ Do You Yahoo!? Yahoo! Mail – Free email you can access from anywhere! http://mail.yahoo.com/