From chemistry-request@server.ccl.net Wed Oct 18 17:12:10 2000 Received: from lauca.usach.cl (lauca.usach.cl [158.170.64.28]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA13728 for ; Wed, 18 Oct 2000 17:10:41 -0400 Received: from lauca.usach.cl ([158.170.51.105]) by lauca.usach.cl (8.10.0.Beta12/8.10.0.Beta10) with ESMTP id e9IL72k06173 for ; Wed, 18 Oct 2000 18:07:05 -0300 (CDT) Message-ID: <39EE120E.3FB8B1F@lauca.usach.cl> Date: Wed, 18 Oct 2000 18:11:43 -0300 From: Danilo Gonzalez X-Mailer: Mozilla 4.73 [en] (Win98; I) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: Trajectory analisys in Hyperchem Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi all! I'm working with Hyperchem 5.2 in a PC (Athlon 800 MHz), using AMBER force field. I 'm runing a Molecular Dynamics calculation, and saving the trayectory file. Anybody know how can I measure the distance between two atoms during the trayectory? thanking in advance Best regards. Danilo Gonzalez-Nilo Universidad de Santiago de Chile Fac. de Quimica y Biologia Casilla 40, correo 33, Santiago - Chile. From chemistry-request@server.ccl.net Wed Oct 18 09:55:10 2000 Received: from gatekeeper.itqb.unl.pt (qmailr@gatekeeper.itqb.unl.pt [193.136.177.1]) by server.ccl.net (8.8.7/8.8.7) with SMTP id JAA11818 for ; Wed, 18 Oct 2000 09:55:07 -0400 Received: (qmail 17253 invoked from network); 18 Oct 2000 13:54:53 -0000 Received: from mistral.itqb.unl.pt (sgodinho@193.136.176.14) by gatekeeper.itqb.unl.pt with SMTP; 18 Oct 2000 13:54:53 -0000 Received: from localhost (sgodinho@localhost) by mistral.itqb.unl.pt (8.9.3/8.9.3) with ESMTP id OAA08018 for ; Wed, 18 Oct 2000 14:54:53 +0100 Date: Wed, 18 Oct 2000 14:54:53 +0100 (WEST) From: Sofia Godinho To: chemistry@ccl.net Subject: forrtl:severe(174):SIGSEGV, segmentation fault occurred. (fwd) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Sorry...early on today I sent the following mail but made a mistake: instead of "severe(74)..." you should read "severe(174)...". I appologise for any inconvenience, Sofia Godinho ---------- Forwarded message ---------- Date: Wed, 18 Oct 2000 12:23:42 +0100 (WEST) From: Sofia Godinho To: chemistry@ccl.net Subject: forrtl:severe(74):SIGSEGV, segmentation fault occurred. Dear CCL's, I am running Gaussian 98 in a DEC-alpha and while trying to run an optimization just after SCF has been done - the calculation stops - and I get the following message: "forrtl:severe(174):SIGSEGV, segmentation fault occurred." Does anyone knows what this means and how to solve it? Please respond directly to me, and I will summarize the results of the search. May I thank you in advance for your help. Sofia Godinho ---------------------------------- Sofia Godinho Ph-D student at ITQB-UNL, Portugal sgodinho@itqb.unl.pt ---------------------------------- From chemistry-request@server.ccl.net Wed Oct 18 10:10:55 2000 Received: from interlock.herc.com (interlock.herc.com [199.221.7.2]) by server.ccl.net (8.8.7/8.8.7) with SMTP id KAA11904 for ; Wed, 18 Oct 2000 10:10:55 -0400 From: Goutam.Das@betzdearborn.com Received: from csdnsg1.herc.com ([147.116.14.51]) by interlock.herc.com with SMTP id KAA25883 (InterLock SMTP Gateway for ); Wed, 18 Oct 2000 10:10:42 -0400 Subject: intro_DFT To: chemistry@ccl.net Cc: kyiwong@phy.cuhk.edu.hk X-Mailer: Lotus Notes Release 5.0.2b December 16, 1999 Message-Id: Date: Wed, 18 Oct 2000 09:09:17 -0500 X-Priority: 3 (Normal) X-Mimetrack: Serialize by Router on CSDNSG1/Servers/Herc(Release 5.0.1b|September 30, 1999) at 10/18/2000 10:00:49 AM Mime-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id KAA11905 Dear CCLers: Last week, I had reqested references/textbooks/websites suitable for advanced undergraduates on DFT. I am very grateful to all of you who responded--they were all very helpful. I am posting the replies which I am sure would be valuable to a number of us out there. http://www.physics.ohio-state.edu/~aulbur/dft/bdft1.html Hi, you could try: Density-Functional Theory of Atoms and Molecules by RG Parr and W Yang Oxford University Press NY (e.g. 1989) It's overall nicely written and quite well explained. Bye Serge Hello Goutam Das, one of the articles should be Tom Ziegler, Approximate Density Functional Theory as a Practical Tool in Molecular Energetics and Dynamics, Chem. Rev. 91 (1991) 651-667 Yours sincerely, Claudia Stückl Dear Goutam, the best book from where I managed to get in idea of DFT to tell my students is W. Koch and M. Holthausen A Chemist's Guide to Density Functional Theory. Wiley-VCH Wiley & Sons. Weinheim, 2000. Leticia Hi, you can take a look at this web page http://www.unc.edu/~shubin/dft.html Regards Olivier Maresca PIIM - CNRS UMR 6633 Spectrometrie et Dynamique Moleculaire Campus Universitaire Saint Jerome Service 242 13397 Marseille Cedex 20 - France Tel : +33 4.91.28.27.05 Fax : +33 4.91.63.65.10 olivier.maresca@piimsdm.univ-mrs.fr I have used the following link as a starting point in my senior level class: http://www.smps.ntu.edu.au/modules/mod5/index.html along with reading from the Wavefunction book, ""A Brief Guide to Molecular Mechanics and Quantum Chemical Calculations" (Herhe, et al.) Kimberley Cousins Associate Professor of Chemistry California State University, San Bernardino 5500 University Parkway San Bernardino, CA 92407 (909)880-5391 kcousins@csusb.edu http://chem.csusb.edu/~kcousins Hi Goutam, There's a new text by Frank Jensen "Introduction to Computational Chemistry" which has a chapter on DFT which provides a good basic working introduction and compares it to other electronic structure methods...Its a handy text. Another good reference is Callaway and March (Solid State Physics, 1984) I forget the exact volume number Of course, there is a Parr and Yang and Dreizler and Gross which provide some of the formal definitions. I am sure there are many more. Regards -Niranjan You may also want to check the condensed matter physics web pages at Cambridge University. There are some nice introductions to plane-waves and DFT applied to the solid-state Best -Niranjan Dear Goutam, I recommend W. Koch and M. C. Holthausen, A Chemists's Guide to Density Functional Theory Wiley Verlag, Weinheim 2000 ISBN 3-527-29918-1 Best regards Klaus Deae Goutam: kochw@vanadium.chem.tu-berlin.de wrote: > Hello, > Max Holthausen and I wrote a book which appeared in February 2000, > which should match your needs: > > Wolfram Koch and Max C. Holthausen > A Chemist's Guide to Density Functional Theory > Wiley-VCH, Weinheim (2000) > ISBN 3-527-29918-1 > > Hope this helps, > Wolfram I would like to second this. I had a brief look at the book, and it might well be very close to what you are looking for. Regards, Georg Goutam, you might find a look at http://www.wiley-vch.de/books/tis/eng/3-527-29918-1.html interesting. Max -- --------------------------------------------------------------------- Dr. Max C. Holthausen Institut für Chemie Email: mh@qc.ag-berlin.mpg.de Humboldt Universität Phone: Int + (30) 20192 314 Jägerstr. 10/11 Fax: Int + (30) 20192 302 D-10117 Berlin, Germany Hello, Max Holthausen and I wrote a book which appeared in February 2000, which should match your needs: Wolfram Koch and Max C. Holthausen A Chemist's Guide to Density Functional Theory Wiley-VCH, Weinheim (2000) ISBN 3-527-29918-1 Hope this helps, Wolfram Hi, I saw your question about DFT books. You might have a glance at my page http://www.centrcn.umontreal.ca/~casida/compchem.d/DFT.html to see if you find anything helpful. As I say, "While not itself an introduction to density-functional theory (DFT), this page is intended to provide the information necessary for a novice to get started in the complicated world of density functionals." Good luck, Mark +-----+ +-------------------------------------------------------+ | ._. | | | Mark E. Casida | | |_| |_|_|___. Chemistry Computing Professional/ | |___| |_____. | Professionnel en chimie theorique | .___|_|_| |_| |-------------------------------------------------| | ._____| |___| C-505 Pavillon principal | | | | |_| | Departement de chimie \_____/ | | | |_____| Universite de Montreal /\0|0/\ | | | Case postale 6128 | | | | | | | Succursale centre-ville \/ \/ | | | Montreal, Quebec H3C 3J7 -----"-"---- | | | Canada | | |-------------------------------------------------------------| | | tel: (514) 343-6111 poste/extension 3901 | | | fax: (514) 343-2468 | | | e-mail: casida@chimie.umontreal.ca | | | or Mark.Casida@umontreal.ca | | | http://www.centrcn.umontreal.ca/~casida | |------------------------------| | | |------------------------------| Goutam Das Research Scientist BetzDearborn Division of Hercules The Woodlands, TX 77380 281.367.6201 ext 425