From owner-chemistry@ccl.net Mon Dec 19 03:43:00 2005 From: "Szabolcs Csepregi scsepregi-$-chemaxon.com" To: CCL Subject: CCL: Free software for smarts substructure search Message-Id: <-30364-051219034032-26501-mPaOqJp7fVO88Aub2xF8Lw#%#server.ccl.net> X-Original-From: Szabolcs Csepregi Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Mon, 19 Dec 2005 09:40:15 +0100 MIME-Version: 1.0 Sent to CCL by: Szabolcs Csepregi [scsepregi~~chemaxon.com] Hi Guosheng, For 2D drawing I recommend Marvin Sketch, which is free if used as an application: http://www.chemaxon.com/products.html#Marvin For smarts searching, I recommend JChem: http://www.chemaxon.com/products.html#JChemBase A real database may be set up with a JSP front-end, for example: http://www.chemaxon.com/jchem/examples/jsp1_x/index.jsp or use the jcsearch command-line tool for searching in files: http://www.chemaxon.com/jchem/doc/user/Jcsearch.html JChem (and all CXN products) are free if your friend happens to be in academia, and qualify for the free Academic License: http://www.chemaxon.com/forum/ftopic193.html Please tell him to visit our public forum if having trouble with installation: http://www.chemaxon.com/forum/ I hope this helps. Szabolcs --- Szabolcs Csepregi, PhD Cheminformatics Scientist, ChemAxon Ltd. http://www.chemaxon.com Skype: szabolcs.csepregi Tel: +36 1 3878564 Cell: +36 20 4219863 Fax: +36 1 4532659 Guosheng Wu wu_guosheng2002%yahoo.com wrote: >Sent to CCL by: Guosheng Wu [wu_guosheng2002^yahoo.com] >A friend of mine is a organic chemist, with little software or programming experience. He is >looking for some Windows-based free software that can run draw molecules in 2D, and run basic >substructure database search using SMARTS. > >Any information will be appreciated. > >-Guosheng > > From owner-chemistry@ccl.net Mon Dec 19 12:28:00 2005 From: "Rick Muller rmuller*|*sandia.gov" To: CCL Subject: CCL:G: PyQuante version 1.5.0 Released Message-Id: <-30365-051219122602-26774-mQgbazzxsHxkiqSAsLLzkw{:}server.ccl.net> X-Original-From: "Rick Muller" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii; delsp=yes; format=flowed Date: Mon, 19 Dec 2005 10:25:43 -0700 MIME-Version: 1.0 Sent to CCL by: "Rick Muller" [rmuller|a|sandia.gov] PyQuante version 1.5.0 has been released PyQuante is an open-source suite of programs for developing quantum chemistry methods. The program is written in the Python programming language, and has many 'rate-determining' modules also written in C for speed. The resulting code is not nearly as fast as Jaguar, Gaussian, or GAMESS, but the resulting code is much easier to understand and modify. The goal of this software is not necessarily to provide a working quantum chemistry program (although it will hopefully do that), but rather to provide a well- engineered set of tools so that scientists can construct their own quantum chemistry programs without going through the tedium of having to write every low-level routine. More information, including links to the download page, is available at http://pyquante.sourceforge.net. New features in version 1.5 include: - Optimized Effective Potential (OEP) functionals for DFT (thanks to Daniel Rohr) - Gradient-corrected functionals (PBE, BLYP) for DFT - An actual users guide! Rick Rick Muller rmuller^sandia.gov From owner-chemistry@ccl.net Mon Dec 19 13:02:00 2005 From: "Karl Irikura karl.irikura,+,nist.gov" To: CCL Subject: CCL: vibrations of an excited electronic state Message-Id: <-30366-051219110301-16432-CeOg4QCj/2WPhGcgmxqnIw- -server.ccl.net> X-Original-From: Karl Irikura Content-Type: text/plain; charset="us-ascii"; format=flowed Date: Mon, 19 Dec 2005 08:04:29 -0500 Mime-Version: 1.0 Sent to CCL by: Karl Irikura [karl.irikura,,nist.gov] Dear Jorge, Marilyn Jacox's excellent compilation, "Vibrational and Electronic Energy Levels of Polyatomic Transient Molecules," is available online. It's described at http://webbook.nist.gov/chemistry/polyatom/ and the data are accessible through the NIST Chemistry WebBook: http://webbook.nist.gov/chemistry/. I don't know what is available for stable molecules. Best regards, Karl I. At 06:47 PM 12/16/2005, you wrote: >Sent to CCL by: "Jorge Seminario" [seminario^^tamu.edu] >This is a multi-part message in MIME format. > >------=_NextPart_000_0211_01C601FE.ED253F40 >Content-Type: text/plain; > charset="iso-8859-1" >Content-Transfer-Encoding: quoted-printable > >Dear All, >I am looking for references on the >vibrational spectrum of an >electronic excited state of a molecule. >Is there any experiment? >I would strongly appreciate your help on this >Sincerely >Jorge M. Seminario >Department of Chemical Engineering >Department of Electrical and Computer Engineering >Texas A&M University >3122 TAMU >College Station, TX 77843-3122 >Phone and Fax 979-845-3301 >seminario(a)tamu.edu >http://cheweb.tamu.edu/faculty/seminario/---------------------------------------------- Dr. Karl K. Irikura National Institute of Standards and Technology 100 Bureau Drive, Stop 8380 Gaithersburg, MD 20899-8380 voice: 301-975-2510 fax: 301-869-4020 e-mail: karl.irikura::nist.gov http://www.nist.gov/compchem/ ---------------------------------------------- From owner-chemistry@ccl.net Mon Dec 19 19:56:00 2005 From: "liaoyi..u.washington.edu" To: CCL Subject: CCL: sum over states Message-Id: <-30367-051219174030-1933-Wb9qQF+T547Z07J+/KPpew * server.ccl.net> X-Original-From: liaoyi!=!u.washington.edu Content-Type: TEXT/PLAIN; charset=US-ASCII; format=flowed Date: Mon, 19 Dec 2005 13:25:29 -0800 (PST) MIME-Version: 1.0 Sent to CCL by: liaoyi*u.washington.edu Hi, there: A new bee want to try some calculations of first and 2nd order hyperpolarizability using sum over states method. Could anybody give some guide about the papers and softwares about that? Many thanks. yi