From owner-chemistry@ccl.net Fri Oct 1 02:47:00 2010 From: "Dan Major majort[#]mail.biu.ac.il" To: CCL Subject: CCL:G: python scripts for gaussian Message-Id: <-42877-101001024227-22049-bnBpSQAMm6G0KeDIeSZD9Q,,server.ccl.net> X-Original-From: "Dan Major" Date: Fri, 1 Oct 2010 02:42:26 -0400 Sent to CCL by: "Dan Major" [majort _ mail.biu.ac.il] Hi All, I'm looking for python scripts to extract various properties from gaussian 03/09. Any suggestion for existing programs would be appreciated. Thanks, Dan From owner-chemistry@ccl.net Fri Oct 1 03:22:00 2010 From: "ABHISHEK SHAHI shahi.abhishek1984],[gmail.com" To: CCL Subject: CCL: looking for recent ref on energy transfer Message-Id: <-42878-101001031539-24289-guteVaMOawWJie7H0rW++g.:.server.ccl.net> X-Original-From: ABHISHEK SHAHI Content-Type: multipart/alternative; boundary=0016e65bcd60e7eee7049188f5b6 Date: Fri, 1 Oct 2010 12:45:33 +0530 MIME-Version: 1.0 Sent to CCL by: ABHISHEK SHAHI [shahi.abhishek1984!=!gmail.com] --0016e65bcd60e7eee7049188f5b6 Content-Type: text/plain; charset=ISO-8859-1 Dear ALL, I am looking for a recent good book/material on the topic (molecular energy transfer V-V,V-T and related type of energy transfer) to prepare the introductory part and some main part of my seminar.I have a book by J.T. Yardley 1980(Introduction to Molecular energy transfer). Please provide me the material,links ,soft copy in form of LINK or attachment. I appreciate your help from the bottom of my heart! in advance. With regards; *ABHISHEK SHAHI* *Research Scholar Inorganic and Physical Chemistry Indian Institute Of Science Bangalore-12* India --0016e65bcd60e7eee7049188f5b6 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable Dear ALL,
=A0=A0=A0=A0=A0=A0=A0=A0=A0=A0 I am looking for a recent good = book/material on the topic (molecular energy transfer V-V,V-T and related t= ype of energy transfer) to prepare the introductory part and some main part= =A0 of my seminar.I have a book by J.T. Yardley 1980(Introduction to Molecu= lar energy transfer).
=A0 =A0 =A0 =A0 =A0 Please provide me the material,links ,soft copy in form= of LINK or attachment.
=A0=A0=A0=A0=A0=A0=A0=A0=A0 I appreciate your he= lp=20 from the bottom of my heart! in advance.






With= regards;
= =A0ABHISHEK SHAHI

Research Scholar
Indian Institute Of Science

--0016e65bcd60e7eee7049188f5b6-- From owner-chemistry@ccl.net Fri Oct 1 04:48:01 2010 From: "Karol M. Langner karol.langner%gmail.com" To: CCL Subject: CCL:G: python scripts for gaussian Message-Id: <-42879-101001044646-21081-tx7+fiNAb1ZSnegnnj7hZA(-)server.ccl.net> X-Original-From: "Karol M. Langner" Date: Fri, 1 Oct 2010 04:46:45 -0400 Sent to CCL by: "Karol M. Langner" [karol.langner]![gmail.com] You might want to check out cclib, which parses output files and serves the data as attributes of a Python object. It support Gaussian as well as other programs. Here's the website: http://cclib.sourceforge.net/wiki/index.php/Main_Page Karol > "Dan Major majort[#]mail.biu.ac.il" wrote: > > Sent to CCL by: "Dan Major" [majort _ mail.biu.ac.il] > Hi All, > I'm looking for python scripts to extract various properties from gaussian 03/09. Any suggestion for existing programs would be appreciated. > Thanks, > Dan > > From owner-chemistry@ccl.net Fri Oct 1 05:33:00 2010 From: "Toon Verstraelen Toon.Verstraelen:_:UGent.be" To: CCL Subject: CCL:G: python scripts for gaussian Message-Id: <-42880-101001052933-31062-mfsPZe4eJ7ug6tGqeFLgDQ]^[server.ccl.net> X-Original-From: Toon Verstraelen Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Fri, 01 Oct 2010 11:29:11 +0200 MIME-Version: 1.0 Sent to CCL by: Toon Verstraelen [Toon.Verstraelen.!=!.UGent.be] On 10/01/2010 08:42 AM, Dan Major majort[#]mail.biu.ac.il wrote: > Sent to CCL by: "Dan Major" [majort _ mail.biu.ac.il] > Hi All, > I'm looking for python scripts to extract various properties from gaussian 03/09. Any suggestion for existing programs would be appreciated. > Thanks, > Dan Hi Dan, I've collected all our Python routines over the years in the MolMod package, including a module to parse formatted checkpoint files of various Gaussian releases. Documentation can be found here, although the tutorial is work in progress: http://molmod.ugent.be/code/wiki/MolMod If you want to do post-processing on Gaussian computations, I can definitely recommend using formatted checkpiont files as they have more significant digits than the log files for most quantities. It basically works as follows: > from molmod.io import * fchk = FCHKFile("gaussian.fchk") # Any field can be accessed as Python float/int or numpy array, e.g. print fchk.fields["Total Energy"] print fchk.fields["Atomic numbers"] # For some fields there are methods that return more convenient forms, e.g. hessian = fchk.get_hessian() # returns a 3N by 3N matrix. cheers, Toon -- Dr. ir. Toon Verstraelen Center for Molecular Modeling Ghent University Technologiepark 903, B9052 Zwijnaarde Belgium Tel: +32 9 264 65 56 E-mail: Toon.Verstraelen!=!UGent.be http://molmod.UGent.be/ http://molmod.UGent.be/code/ From owner-chemistry@ccl.net Fri Oct 1 08:19:00 2010 From: "Hans Vansweevelt Hans.Vansweevelt{=}chem.kuleuven.be" To: CCL Subject: CCL:G: python scripts for gaussian Message-Id: <-42881-101001035022-11747-FWMCCfQjw99NiXxqmOuQ6g.@.server.ccl.net> X-Original-From: Hans Vansweevelt Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Fri, 1 Oct 2010 09:43:04 +0200 MIME-Version: 1.0 Sent to CCL by: Hans Vansweevelt [Hans.Vansweevelt=-=chem.kuleuven.be] On Fri, Oct 01, 2010 at 08:42:26AM +0200, Dan Major majort[#]mail.biu.ac.il wrote: > > Sent to CCL by: "Dan Major" [majort _ mail.biu.ac.il] > Hi All, > I'm looking for python scripts to extract various properties from gaussian 03/09. Any suggestion for existing programs would be appreciated. You can have a look at http://cclib.sourceforge.net/wiki/index.php/Main_Page Hans > Thanks, > Dan> > -- ------------------------------------------------------------------------ Hans Vansweevelt Quantumchemistry and Physicochemistry Hans.Vansweevelt\a/chem.kuleuven.be Celestijnenlaan 200F Tel. : (32) 16 327595 B-3001 Heverlee Fax. : (32) 16 327992 Belgium ------------------------------------------------------------------------ From owner-chemistry@ccl.net Fri Oct 1 10:37:00 2010 From: "Tobias Kraemer tobias.kraemer{=}chem.ox.ac.uk" To: CCL Subject: CCL: Error message from AIM2000 Message-Id: <-42882-101001103536-19416-WYXd0PHle5xilLBvxRHofA]_[server.ccl.net> X-Original-From: Tobias Kraemer Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-15; format=flowed Date: Fri, 01 Oct 2010 15:35:28 +0100 MIME-Version: 1.0 Sent to CCL by: Tobias Kraemer [tobias.kraemer*o*chem.ox.ac.uk] Dear CCLers, I receive the error message "Illegal primitive centre" from the AIM2000 program when trying to open a .wfn-file. I never came accross this before and would appreciate your comments. I found the same question in the archive but as far as I can see there was never an answer to it. Thanks in advance Tobi -- _________________________________________ dipl.-chem. tobias krämer department of chemistry inorganic chemistry laboratory university of oxford south parks road oxford OX1 3QR united kingdom |phone| +44 (0)1865 272 135 |email| tobias.kraemer(~)chem.ox.ac.uk |email| tobias.kraemer(~)linacre.ox.ac.uk _________________________________________ From owner-chemistry@ccl.net Fri Oct 1 17:55:00 2010 From: "Adam Tenderholt atenderholt _ gmail.com" To: CCL Subject: CCL:G: python scripts for gaussian Message-Id: <-42883-101001175405-16365-zd5Ei9k+Niz3MufhMLxLzg\a/server.ccl.net> X-Original-From: Adam Tenderholt Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=ISO-8859-1 Date: Fri, 1 Oct 2010 14:53:53 -0700 MIME-Version: 1.0 Sent to CCL by: Adam Tenderholt [atenderholt#gmail.com] What sort of license is the MolMod package released under? I didn't see that info anywhere on the website. I'd like to add that cclib is licensed under the LGPL, allowing it to be included in proprietary (i.e. closed-source) programs. Adam On Fri, Oct 1, 2010 at 2:29 AM, Toon Verstraelen Toon.Verstraelen:_:UGent.be wrote: > > Sent to CCL by: Toon Verstraelen [Toon.Verstraelen.(0).UGent.be] > On 10/01/2010 08:42 AM, Dan Major majort[#]mail.biu.ac.il wrote: >> >> Sent to CCL by: "Dan  Major" [majort _ mail.biu.ac.il] >> Hi All, >> I'm looking for python scripts to extract various properties from gaussian >> 03/09. Any suggestion for existing programs would be appreciated. >> Thanks, >> Dan > > Hi Dan, > > I've collected all our Python routines over the years in the MolMod package, > including a module to parse formatted checkpoint files of various Gaussian > releases. Documentation can be found here, although the tutorial is work in > progress: > > http://molmod.ugent.be/code/wiki/MolMod > > If you want to do post-processing on Gaussian computations, I can definitely > recommend using formatted checkpiont files as they have more significant > digits than the log files for most quantities. It basically works as > follows: > >> from molmod.io import * > > fchk = FCHKFile("gaussian.fchk") > # Any field can be accessed as Python float/int or numpy array, e.g. > print fchk.fields["Total Energy"] > print fchk.fields["Atomic numbers"] > # For some fields there are methods that return more convenient forms, e.g. > hessian = fchk.get_hessian() > # returns a 3N by 3N matrix. > > cheers, > > Toon > > > -- > Dr. ir. Toon Verstraelen > Center for Molecular Modeling > Ghent University > Technologiepark 903, > B9052 Zwijnaarde > Belgium > Tel: +32 9 264 65 56 > E-mail: Toon.Verstraelen**UGent.be > http://molmod.UGent.be/ > http://molmod.UGent.be/code/>    >         http://www.ccl.net/chemistry/sub_unsub.shtmlConferences: > http://server.ccl.net/chemistry/announcements/conferences/>    > > >