From hcj@gull.uncc.edu Mon Jan 4 04:33:36 1993 Date: Mon, 4 Jan 93 12:33:36 -0800 From: hcj@gull.uncc.edu (Harry C. Johnson) Message-Id: <9301042033.AA08556@gull.uncc.edu> To: CHEMISTRY@ccl.net Subject: Hartree Fock introduction I am looking for a good introduction to Hartree Fock theory that is light on math, and yet gives a good overview of the concepts involved. I am already aware of the books by Pople and Szabo. Any other references would be appreciated. Thanks in advance! ============================================================================= Harry C. Johnson IV Phone: (704)547-4339 E-Mail: hcj@gull.uncc.edu Department of Chemistry University of North Carolina at Charlotte Charlotte, North Carolina 28223 "Seems to me, its all just chemistry..." -Neil Peart ============================================================================= From noy@tci002.uibk.ac.at Mon Jan 4 20:09:14 1993 Date: Mon, 4 Jan 1993 19:09:14 +0100 From: noy@tci002.uibk.ac.at (Teerakiat Kerdcharoen) Message-Id: <9301041809.AA05538@tci002.uibk.ac.at> To: chemistry@ccl.net Subject: coding of REACTION FIELD method Dear Netters, Happy New Year 1993 to everybody. Wish you all happiness. I am coding in MD. The CCP5 directory and "Allen-Tildesley" examples are very useful for programing in MD but there is not any example of how to code using "Reaction Field" algorithm. ( Ewald's method is not interesting to me ) Does somebody can suggest me where I can get some examples about that matter ? ( Only parts of program or whole program are both welcomed) Thanks in advance Teerakiat From markm@portal.vpharm.com Mon Jan 4 09:41:54 1993 From: markm@portal.vpharm.com (Mark Murcko) Message-Id: <9301041941.AA28173@portal.vpharm.com> Subject: Polygon-based solvent accessible surfaces To: chemistry@ccl.net Date: Mon, 4 Jan 93 14:41:54 EST Does anyone have or know about a program that produces a polygon representation (not dots!) for the solvent-accessible surface? Or, a good program to go cleanly from the dot surface (which we already have) to polygons? Thanks! / Mark (markm@vpharm.com) From hadenfeldt@chemie.uni-hamburg.dbp.de Tue Jan 5 01:04:21 1993 Date: Tue, 5 Jan 1993 00:04:21 +0100 From: Sven Hadenfeldt Message-Id: <567*/S=hadenfeldt/OU=chemie/PRMD=uni-hamburg/ADMD=dbp/C=de/@MHS> To: (Receipt Notification Requested) (Non Receipt Notification Requested) Subject: translation needed Hi everyone, In researching the literature for my Diplomarbeit (M.Sc. Thesis) in chemistry dealing with the CO and K coadsorption on Copper single Xtals I came across a paper which seems to be quit of importance. - In fact it is the only one publication on this particular system I could get hold of. But it is unfortunately written in CHINESE. !!! Well there should be a translation in Chin.J.Phys. (USA) but our library could not locate that particular edition. So may I ask somebody who has access to the Chin.J.Phys to supply volume and page info ? The original article appeared in Acta Phys. Sin (China) Vol. 40 No.4 (April 1991) so I figure the translation appeared in Chin.J.Phys. shortly later. Author: Li Hai-Yang , Zhu Li, Xu Ya-Bo, Cai Lian-zhen Title : Work function study of CO and K coadsorption on Cu(111)surface. Your help is very much appreciated. Thanks in advance Sven Disclaimer: The views expressed are entirely my own. Sven Hadenfeldt Institut f"ur Physikalische Chemie Universit"at Hamburg Bundesstrasse 45 D-W-2000 HAMBURG 13 >>> Cuddle a chemist -- and watch the reaction <<<