From owner-chemistry@ccl.net Mon Jan 15 05:15:00 2007 From: "Van Dam, HJJ \(Huub\) h.j.j.vandam() dl.ac.uk" To: CCL Subject: CCL: Photoexcited states from time dependent DFT Message-Id: <-33372-070115050832-22013-CE/tPBtwoDgvFNSwERF6Pw],[server.ccl.net> X-Original-From: "Van Dam, HJJ \(Huub\)" Content-Class: urn:content-classes:message Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset="us-ascii" Date: Mon, 15 Jan 2007 09:37:00 -0000 MIME-Version: 1.0 Sent to CCL by: "Van Dam, HJJ \(Huub\)" [h.j.j.vandam:_:dl.ac.uk] Hi Andrew, Very recently a new book on TDDFT has appeared. I have just got it from the library and it certainly looks very impressive. It covers almost everything from the formal foundations of TDDFT to applications. The answer to your question will most certainly be in there. The reference is: M.A.L. Marques, A. Rubio, C.A. Ullrich, K. Burke, F. Nogueira, E.K.U. Gross "Time Dependent Density Functional Theory" Lecture Notes In Physics 706 Springer, Berlin Heidelberg, 2006 DOI:10.1007/b11767107 ISBN-10 3-540-35422-0 ISBN-13 978-3-540-35422-2 I hope this helps. Best wishes, Huub ========================================================== Huub van Dam (h.j.j.vandam\a/dl.ac.uk, +44-1925-603933) ========================================================== -----Original Message----- > From: owner-chemistry\a/ccl.net [mailto:owner-chemistry\a/ccl.net] Sent: 10 January 2007 15:12 To: Vandam, Huub Subject: CCL: Photoexcited states from time dependent DFT Sent to CCL by: Andrew Horsfield [a.horsfield:ucl.ac.uk] Hi, I am studying a strand of photoexcited polymer using a simple electronic structure model, but would like to improve on this by using DFT. I believe that TDDFT is the correct theory for obtaining excited states. However, there is one question that troubles me. The ground state is a spin singlet. Thus photoexcitation takes us to excited states that are also spin singlets. Now, in general more than one slater determinant is needed to describe an excited spin singlet state, while Kohn-Sham DFT works with just one determinant. So how does TDDFT describe these states? I would welcome a reference to a good TDDFT review article or book. Cheers, Andrew -- . *--------------------------------------------------* Andrew Horsfield a.horsfield##ucl.ac.uk Department of Physics and Astronomy, University College London, Gower Street, London WC1E 6BT, United Kingdom Phone:+44-(0)20-7679-7701 FAX:+44-(0)20-7679-8360 *--------------------------------------------------*http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt From owner-chemistry@ccl.net Mon Jan 15 08:46:00 2007 From: "Renata Anna Kwiecien renee-,-p.lodz.pl" To: CCL Subject: CCL:G: Solvation models in Gaussian 03 Message-Id: <-33373-070115084022-25454-BQi/b3kuMDxR9NvKKt1zxA%x%server.ccl.net> X-Original-From: "Renata Anna Kwiecien" Date: Mon, 15 Jan 2007 08:40:19 -0500 Sent to CCL by: "Renata Anna Kwiecien" [renee{}p.lodz.pl] Dear CCL, I got in troubles with solvent model in G03, already reported here about 2 years ago. http://www.ccl.net/chemistry/resources/messages/2005/04/06.007-dir/index.html Below is a part of Gaussian output. It happens either with G03c2 and G03d1. Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity : GePol (RMin=0.200 OFac=0.980). Default sphere list used, NSphG= 19. Tesserae with average area of 0.400 Ang**2. 1st derivatives : Analytical V*U(x)*V algorithm (CHGder, D1EAlg=0). Cavity 1st derivative terms included. 2nd derivatives : U-function 2nd derivative terms included. Solvent : Water, Eps = 78.390000 Eps(inf)= 1.776000 RSolv = 1.385000 Ang. ------------------------------------------------------------------------------ BldSpC: Error generating genealogic tree for sphere13154 at level 15 Error termination via Lnk1e in /opt/gaussian/g03-medium/g03/l301.exe at Tue Jan 2 23:50:19 2007. I appreciate any informations which will help me to get the job converged. Regards, Renata From owner-chemistry@ccl.net Mon Jan 15 11:24:00 2007 From: "Dan T Major majort^mail.biu.ac.il" To: CCL Subject: CCL: Mesoscale simulations Message-Id: <-33374-070115075851-22740-x+6Rmy6ORdbaFLdSqYo6OQ(_)server.ccl.net> X-Original-From: "Dan T Major" Date: Mon, 15 Jan 2007 07:58:46 -0500 Sent to CCL by: "Dan T Major" [majort[*]mail.biu.ac.il] Hi, is anyone familiar with methods/programs that are capable of estimating the size of nano-particles (oil-in-water/water-in-oil) in the (wide) range of 10-1000nm? I'm looking for methods that are not only applicable to "standard" binary polymer solutions (e.g. dpd, mesodyn), but also more complex systems including multicomponent systems, effect of charged surfactants, ions, etc. Even very qualitative methods would be helpful. Sincerely yours, Dan Bar-Ilan University Ramat-Gan 52900 Israel majort+*+mail.biu.ac.il From owner-chemistry@ccl.net Mon Jan 15 16:19:00 2007 From: "Szabolcs Csepregi scsepregi .. chemaxon.com" To: CCL Subject: CCL: chemical database software Message-Id: <-33375-070115161729-6883-MIm+GacTAQtbcqK5SQJpfQ_+_server.ccl.net> X-Original-From: Szabolcs Csepregi Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 15 Jan 2007 22:17:18 +0100 MIME-Version: 1.0 Sent to CCL by: Szabolcs Csepregi [scsepregi++chemaxon.com] Hi Martin, I recommend to check out JChem from ChemAxon. JChem has the following options: - Instant JChem: an all-inclusive end-user database application with embedded database engine, spreadsheet, etc. (Local database version is free.) http://www.chemaxon.com/product/ijc.html - JChem Base: can interact with many RDBMS-es, and comes with an open-source JSP (web) interface, etc. http://www.chemaxon.com/product/jc_base.html - JChem Cartridge: the above integrated into Oracle SQL. http://www.chemaxon.com/product/jc_cart.html There are other free options, like the academic and open-access web page packages, etc. See the ChemAxon site for more details. I hope this helps, Szabolcs Szabolcs Csepregi, PhD Director of Search Technologies, ChemAxon Ltd. http://www.chemaxon.com Skype: szabolcs.csepregi Tel: +36 1 3878564 Cell: +36 20 4219863 Fax: +36 1 4532659 Martin Mueller martin.mueller++ime.fraunhofer.de wrote: > > Sent to CCL by: Martin Mueller [martin.mueller===ime.fraunhofer.de] > Hi, > > I'm looking for database software (commercial or free) for storage of > chemical structures and related data (something like MDL Direct) > > Thanks in advance > > Martinhttp://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/> > > > From owner-chemistry@ccl.net Mon Jan 15 23:03:00 2007 From: "Brunsteiner, Michael micb*|*uic.edu" To: CCL Subject: CCL: Mesoscale simulations Message-Id: <-33376-070115170528-29453-TNwH5DBcrmT+xZQwPCkzlw\a/server.ccl.net> X-Original-From: "Brunsteiner, Michael" Content-Transfer-Encoding: 8bit Content-Type: text/plain;charset=iso-8859-1 Date: Mon, 15 Jan 2007 15:05:13 -0600 (CST) MIME-Version: 1.0 Sent to CCL by: "Brunsteiner, Michael" [micb- -uic.edu] On Mon, January 15, 2007 06:58, Dan T Major majort^mail.biu.ac.il wrote: > > Sent to CCL by: "Dan T Major" [majort[*]mail.biu.ac.il] > Hi, > is anyone familiar with methods/programs that are capable of estimating > the size of nano-particles (oil-in-water/water-in-oil) in the (wide) range > of 10-1000nm? > I'm looking for methods that are not only applicable to "standard" binary > polymer solutions (e.g. dpd, mesodyn), but also more complex systems > including multicomponent systems, effect of charged surfactants, ions, > etc. > Even very qualitative methods would be helpful. you might want to have a look at http://md.chem.rug.nl/~marrink/coarsegrain.html http://www.espresso.mpg.de/ michael