From owner-chemistry@ccl.net Mon Jun 24 20:05 EDT 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id UAA14991; Mon, 24 Jun 1996 20:05:57 -0400 (EDT) Received: from auric.chem.csiro.au for D.Winkler@chem.csiro.au by bedrock.ccl.net (8.7.5/950822.1) id UAA11013; Mon, 24 Jun 1996 20:05:56 -0400 (EDT) Received: from [138.194.40.190] (mac-40190.chem.csiro.au) by auric.chem.csiro.au with SMTP id AA09462 (5.67b/IDA-1.5 for chemistry@ccl.net); Tue, 25 Jun 1996 10:04:23 +1000 From: Date: Tue, 25 Jun 1996 10:04:23 +1000 Subject: Laplacian of electron density X-Sender: win097@auric.chem.csiro.au Message-Id: To: chemistry@ccl.net Can anyone suggest where I can obtain software to generate plots of the Laplacian of the electron density distribution from ab initio or DFT calculations? I've checked Prof Bader's home page (which has a very nice description of the uses of this technique) but can't locate any software eg PROAIM, EXTREME, BONDER or other similar packages. I believe GAUSSIAN 94 may do some of this. Cheers, Dave Dr. David A. Winkler Voice: 61-3-9542-2244 Principal Research Scientist Fax: 61-3-9543-8160 CSIRO Division of Chemicals and Polymers CSIRO: http://www.csiro.au Private Bag 10,Rosebank MDC, Clayton, Australia http://www.wark.csiro.au From smori@utsc.s.u-tokyo.ac.jp Tue Jun 25 02:56:21 1996 Received: from utsc.s.u-tokyo.ac.jp for smori@utsc.s.u-tokyo.ac.jp by www.ccl.net (8.7.5/950822.1) id CAA17259; Tue, 25 Jun 1996 02:43:11 -0400 (EDT) Received: by utsc.s.u-tokyo.ac.jp (8.7.5+2.6Wbeta6/TISN-1.3/R2) id PAA15667; Tue, 25 Jun 1996 15:42:43 +0900 (JST) Date: Tue, 25 Jun 1996 15:42:43 +0900 (JST) From: Seiji Mori Message-Id: <199606250642.PAA15667@utsc.s.u-tokyo.ac.jp> To: chemistry@www.ccl.net Subject: Re: CCL:Laplacian of electron density At 10:04 AM 96.6.25 +1000, wrote: >Can anyone suggest where I can obtain software to generate plots of the >Laplacian of the electron density distribution from ab initio or DFT >calculations? I've checked Prof Bader's home page (which has a very nice >description of the uses of this technique) but can't locate any software eg >PROAIM, EXTREME, BONDER or other similar packages. I believe GAUSSIAN 94 >may do some of this. > >Cheers, > >Dave > >Dr. David A. Winkler Voice: 61-3-9542-2244 >Principal Research Scientist Fax: 61-3-9543-8160 >CSIRO Division of Chemicals and Polymers CSIRO: http://www.csiro.au >Private Bag 10,Rosebank MDC, Clayton, Australia http://www.wark.csiro.au > > > Dear Dr. Winkler, Three weeks ago, I posted the same question and related problem about compilation to CCL. Dr. Tang in Prof.Bader's group said that they use a Bruning plotter which is a product of Nicolet Zeta Corporation. Their program, contor and so on, is made for these plotters so that if we already use or would like to use the other plotter or other plot programs, we cannot directly use these programs and we should modify these programs. I considered to use with gnuplot which is free-software as posted the previous my question, but I do not modified so I make a hesitating summary. I hope you summarize the answers. Sincerely, Seiji Mori #################################################### Seiji Mori Graduate student Lab. of Physical Organic Chemistry Department of Chemistry The University of Tokyo Hongo 7-3-1, Bunkyou-ku, Tokyo 113, JAPAN. email:smori@utsc.s.u-tokyo.ac.jp --- http://www.chem.s.u-tokyo.ac.jp/Students/smori.html #################################################### From wschnei2@ford.com Tue Jun 25 16:56:26 1996 Received: from internet-mail.ford.com for wschnei2@ford.com by www.ccl.net (8.7.5/950822.1) id QAA21211; Tue, 25 Jun 1996 16:01:29 -0400 (EDT) Received: by internet-mail.ford.com id AA23837 (InterLock SMTP Gateway 3.0 for CHEMISTRY@www.ccl.net); Tue, 25 Jun 1996 15:58:16 -0400 Message-Id: <199606251958.AA23837@internet-mail.ford.com> Received: by internet-mail.ford.com (Protected-side Proxy Mail Agent-1); Tue, 25 Jun 1996 15:58:16 -0400 Date: Tue, 25 Jun 1996 16:01:02 -0400 From: "William F. Schneider" To: CHEMISTRY@www.ccl.net Cc: jba@uiuc.edu Subject: post-doc position available Dear Colleague, Please pass on the following job posting to any interested students. Thank you very much! Best wishes, Jim Adams Postdoc Opening for Computational Quantum Chemist We have an opening for a postdoc to carry out DFT calculations of automotive exhaust gases (CO, NOx, hydrocarbons) interacting with catalysts (especially Cu-ZSM5) under lean-burn (excess oxygen) conditions. This work will involve a close interaction with Ford researchers. Applicants should have a strong understanding of computational quantum mechanics, a strong understanding of modelling chemical reactions, and an interest in teamwork and helping supervise graduate students. This will be a 1-year position, renewable for up to 3 years. Send a resume to Jim Adams, Un. of Illinois, Dept. of Materials Science and Engineering, 105 S. Goodwin, Urbana, IL, 61801, or email jba@uiuc.edu