From dario@rs5.csrsrc.mi.cnr.it Fri Mar 19 09:49:10 1993 Date: Fri, 19 Mar 1993 08:49:10 +0100 From: dario@rs5.csrsrc.mi.cnr.it Message-Id: <9303190749.AA05465@rs5.csrsrc.mi.cnr.it> To: chemistry@ccl.net Subject: REQUEST: H2 James-Coolidge (references, integrals, programs ...) Hi netlanders, We are trying to write a program to compute James-Coolidge wavefunction for the ground state and some excited states of H2. Unfortunately the explanation on how to compute the integrals is not very clear in the original paper. Does anybody have some clear references, or maybe a program to compute the relevant integrals? Dario Bressanini, dario@rs5.csrsrc.mi.cnr.it From grzesb@asp.biogeo.uw.edu.pl Fri Mar 19 15:22:41 1993 Date: Fri, 19 Mar 93 14:22:41 +0100 From: grzesb@asp.biogeo.uw.edu.pl (Grzegorz Bakalarski) Message-Id: <9303191322.AA28528@asp.biogeo.uw.edu.pl> To: CHEMISTRY@ccl.net Subject: Prof J. Stewart address Organization: Dept. of Biophys. Warsaw University, Poland Dear Netters, Does Anyone know Prof. Jimmy Stewart address ( the owner of MOPAC) ? I'd like to contact him as fast as possible. The best of course is e-mail address. Can anyone help me ? Thanks in advance. Grzegorz Bakalarski From system@alchemy.chem.utoronto.ca Fri Mar 19 04:35:06 1993 Date: Fri, 19 Mar 93 09:35:06 -0500 From: system@alchemy.chem.utoronto.ca (System Admin (Mike Peterson)) Message-Id: <9303191435.AA28190@alchemy.chem.utoronto.ca> To: chemistry@ccl.net Subject: Re: About ROHF coupling coefficient > I am doing some Ab initio calculation on Transition metal compounds. Which >coupling coefficients should I used so that ROHF converge? I am now working on >a heptet ground state and using Roothaan single matrix set of coefficient. It >does not onverge, any suggestion? Your SCF convergence problems are probably not due to your coupling coefficients; it is relatively common for troubles with transition compounds, especially with either basis sets larger than minimal or lots of open shells (like yours), to fail to converge. You don't say which program you are using, but most have many options for SCF convergence. If you can send me your electronic configuration, I can check your coupling coefficients, and some programs also generate them automatically once the degeneracy/occupation of the open shell levels is known. Note that there is often not a proper set of coefficients since an electron arrangement may contribute to more than 1 electronic state, but your case sounds like a "high spin" case, which can almost always be done with ROHF. Mike. From jkl@ccl.net Fri Mar 19 04:55:11 1993 From: Jan Labanowski Date: Fri, 19 Mar 1993 09:55:11 -0500 Message-Id: <199303191455.AA16338@krakow.ccl.net> To: chemistry@ccl.net Subject: Keep the noise down, please Dear Subscribers to Computational Chemistry List, I have to ask you again to maintain a quality of this list. I am getting more and more messages in the following spirit: > Sorry to bother you with this, but I do think the S/N ratio on the CC > list is rising. Most people post messages asking which computer they > should buy or which non-chemical software they should run (printer > daemons....). Half of the rest of the messages are 'thank you', which > could just as well have been sent directly to the people that answered > the question. > > If you agree with me that this is 'Noise' and not 'Signal' on the > group, I would appreciate it if you could post a notice with your > opinion to the list. If you think this is appropriate use of the > list, I would like to be removed from the distribution. Before you post anything to the list, please read carefully the "help file" for the list. It spells out the intent and the focus of the list. Please discover a simple fact that people who can answer your questions will do it only if they can learn from your problem. Your question has to be interesting to be worth answering (and asking?...). Remember that some questions are asked again and again and again... Before you ask the question try to see if this was already answered by searching chemistry archives. There are not that many archives which can be searched by full UNIX type regular expressions and logical expressions. Use this opportunity and keep the noise level down. To get help files for the list send the following two-line message: send help from chemistry send help.search from chemistry to OSCPOST@ccl.net or OSCPOST@OHSTPY.BITNET and the help files will be automatically delivered to your mailbox. Your "coordinator" Jan Labanowski jkl@ccl.net From nauss@wrair-emh1.army.mil Fri Mar 19 06:37:00 1993 Message-Id: <199303191723.AA25166@oscsunb.ccl.net> Date: 19 Mar 93 11:37:00 EST From: nauss@wrair-emh1.army.mil Subject: Program called GRID To: "chemistry" At the recent ACS Satellite Seminar on molecular modeling for new drug design, Michael Varney of Agouron Pharmaceuticals mentioned the use of a program called GRID. If I understand him correctly, it takes a molecular fragment and searches for potential binding sites for that fragment. Does anyone know any references about the program? Who wrote it? Is it available anywhere? Thanks for your time. Jeff Nauss -------------------------------------------------------------------------------- E-mail address: nauss@wrair-emh1.army.mil Mailing Address: Department of Gastroenterology Division of Medicine Walter Reed Army Institute of Research ATTN: MAJ Jeffrey L. Nauss, Ph.D. Washington, D.C. 20307-5100 Telephone: 202-576-3485 From grfamini@cbda6.apgea.army.mil Fri Mar 19 09:33:18 1993 Date: Fri, 19 Mar 93 14:33:18 EST From: George R Famini To: chemistry@ccl.net Subject: QSAR Symposium at Chicago ACS Meeting Message-Id: <9303191433.aa20913@cbda6.apgea.army.mil> The deadline for abstracts for the Chicago ACS is approaching. For this reason I am sending out one final call for papers for the symposium I have been asked to organize in the Division of Computers in Chemistry on new methods in QSAR/LFER/LSER. If there are more presentations than platform time there will be a poster session, probably in conjunction with the hydrogen bonding symposium. If interested and you have not contacted me, please do so. If you are interested, please send me an abstract soon. George Famini FINAL CALL FOR PAPERS Symposium on QSAR/LFER/LSER Methodologies Sponsored by the Divsions of Computers in Chemistry and Chemical Information to be Held at the National ACS Meeting (Chicago) 23-28 August 1993 Focus of the Symposium: 1) New Methodologies in QSAR and LFER 2) Applications of new Parameters and Descriptors 3) Novel Applications of QSAR and LFER Approaches For more Information, contact: George R. Famini SCBRD-RT U.S. Army Edgewood RD&E Center Aberdeen Proving Ground, MD 21010 phone: (410)671-2670 email: grfamini@cbda.apgea.army.mil From whitbeck@snowlake.wrc.unr.edu Fri Mar 19 03:47:15 1993 Date: Fri, 19 Mar 93 11:47:15 PST From: whitbeck@snowlake.wrc.unr.edu Message-Id: <9303191947.AA00391@snowlake.maxey> To: chemistry@ccl.net Subject: silicon graphics problem I am trying to compile a C program on a Silicon Graphics Personal Iris. I hope someone can help or if you know of a support e-mail/phone number I'd appreciate it. The problem is in fscanf() here is the traceback. Has anyone seen this error before? I tried increasing parameter stack space but that didn't help. Process 4131 (react) Segmentation fault [.malloc.malloc:125 +0xc,0x40c6b4] Source (of malloc.c) not available for Process 4131 (dbx) t > 0 .malloc.malloc(0x200c, 0x100158fc, 0x1, 0x100118b8, 0x0, 0x41148c) ["malloc.c":125, 0x40c6b4] 1 _findbuf(0x200c, 0x0, 0x1, 0x100118b8, 0x0, 0x10001e04) ["flsbuf.c":272, 0x40d1d0] 2 _filbuf(0x200c, 0x100158fc, 0x1, 0x100118b8, 0x0, 0x0) ["filbuf.c":33, 0x411488] 3 _doscan(0x200c, 0x100158fc, 0x7fffc5d8, 0x7fffc630, 0x0, 0x4020b8) ["doscan.c":65, 0x410054] 4 fscanf(0x200c, 0x100006e0, 0x7fffc638, 0x7fffc630, 0x7fffc628, 0x7fffc620) ["scanf.c":52, 0x40d630] 5 .initial.initial(s = 7, t = 0x10002c58, tout = 0x10002c60, stop = 0x7fffc750, step = 0x7fffc758, a_tol = 0x100138b0, rtol = 0x1001386c) ["/usr/people/whitbeck/WorkSpace/react2/src/initial.c":30, 0x4020b4] 6 main(argc = 2, argv = 0x7fffc77c) ["/usr/people/whitbeck/WorkSpace/react2/src/rxn.c":81, 0x40319c] (dbx) q I could not find a man page for _doscan() so I have no idea if the args were passed correctly. mike whitbeck@wrc.unr.edu From WADE@EMBL-Heidelberg.DE Fri Mar 19 22:42:19 1993 Date: 19 Mar 1993 21:42:19 +0100 From: Rebecca Wade Subject: reply to qu re GRID program To: chemistry@ccl.net Message-Id: <01GW09X6ZJCIA3CIHU@EMBL-Heidelberg.DE> Organization: European Molecular Biology Laboratory, Heidelberg In response to Jeff Nauss's request: >At the recent ACS Satellite Seminar on molecular modeling for new drug design, >Michael Varney of Agouron Pharmaceuticals mentioned the use of a program called >GRID. If I understand him correctly, it takes a molecular fragment and >searches for potential binding sites for that fragment. >Does anyone know any references about the program? Who wrote it? Is it >available anywhere? References are: Goodford,P.J. J Med Chem 1985 28 849 Boobbyer,D.N.A.; Goodford,P.J.; McWhinnie,P.M.; Wade,R.C. J. Med. Chem. 1989 32 1083 Wade,R.C.; Clark,K.J.; Goodford,P.J. J. Med. Chem. 1993 36 140. Wade,R.C.; Goodford,P.J. J. Med. Chem. 1993 36 148. Inquiries about program availability should be addressed to: Peter Goodford, Laboratory of Molecular Biophysics The Rex Richards Building University of Oxford Oxford OX1 3QU Rebecca Wade European Molecular Biology Laboratory Meyerhofstr. 1. 6900 Heidelberg Germany wade@embl-heidelberg.de From hogue@mosquito.den.mmc.com Fri Mar 19 09:33:14 1993 Date: Fri, 19 Mar 93 16:33:14 MST From: hogue@mosquito.den.mmc.com (Pat Hogue 1-2183) Message-Id: <9303192333.AA02183@mosquito.den.mmc.com> To: chemistry@ccl.net Subject: Z type PFPE fluids Does anyone out there have the ionization potential and electron affinity of Braycote 815Z, Ausimont Z25 or Aflunox perfluoropolyether oil? I would like to compare this with HOMO and LUMO values from my model. Thanks in advance to any or all who answer.