From VERCAU@BNANDP11.bitnet Tue May 18 08:56:24 1993 Message-Id: <199305180755.AA04207@oscsunb.ccl.net> Date: Tue, 18 May 93 08:55:24 +01 From: "Daniel P. Vercauteren" Subject: Namur SCF Lectures To: chemistry@ccl.net ************************************************************************ * * * Educative Session in Large Scale Computation for Quantum * * Physics and Chemistry * * * * Programme Gouvernemental en Technologie de l'Information * * Calcul de Puissance en Chimie et Physique Quantiques * * * * Facultes Universitaires Notre-Dame de la Paix, Namur, Belgium * * Namur Scientific Computing Facility Center * * J.-M. Andre and J.-P. Vigneron * * * ************************************************************************ Namur SCF Specialized Lectures THEORY OF SPECTROSCOPY IN TERMS OF PROPAGATORS Y. OHRN (Gainesville) Auditorium CH1, FUNDP, Dept of Chemistry, 2, rue Grafe, B-5000, Namur, Belgium MAY 24 - 28, 1993 14H00 - 16H15 Monday, May 24th ---------------- 1. Second Quantization and Propagators or Green's Functions Definitions and Examples 2. The Electron Propagator and The Excitation Propagator in The Geometric Approximation Tuesday, May 25th ----------------- 3. The Radiation Field and The Phonon Propagator 4. Absorption Spectroscopy Wednesday, May 26th ------------------- 5. Optical Rotatory Dispersion and Circular Dichroism 6. Temperature Dependent Perturbation Theory. Effective Hamiltonian for Magnetic Properties Thursday, May 27th ------------------ 7. Magnetic Susceptibility, Shielding Constants, Indirect Nuclear Spin-Spin Coupling Constants 8. Diamagnetic and Paramagnetic Molecules. The Gauge Problem and The Calculation of Magnetic Properties Friday, May 28th ---------------- 9. The Electron Propagator and The Excitation Propagator in Higher Order Treatments. Diagrammatic Expansion 10.Auger Spectra and The Two-Particle Two-Hole Propagator For further information, please contact: - Prof. J.-M. Andre, Facultes Universitaires Notre-Dame de la Paix (FUNDP), Laboratoire de Chimie Theorique Appliquee (CTA), 61, rue de Bruxelles, B-5000 Namur, Belgium Tel.: +32 (81) 724553, Fax: +32 (81) 724530 E-mail: ANDRE at SCF.FUNDP.AC.BE - Prof. J.-P. Vigneron, Facultes Universitaires Notre-Dame de la Paix (FUNDP), Laboratoire de Physique du Solide (LPS), 61, rue de Bruxelles, B-5000 Namur, Belgium Tel.: +32 (81) 724711, Fax: +32 (81) 230391 E-mail: VIGNERON at SCF.FUNDP.AC.BE - Prof. D.P. Vercauteren, Facultes Universitaires Notre-Dame de la Paix (FUNDP), Laboratoire de Physico Chimie Informatique (PCI), 61, rue de Bruxelles, B-5000 Namur, Belgium Tel.: +32 (81) 724534, Fax: +32 (81) 724530 E-mail: VERCAU at SCF.FUNDP.AC.BE - Dr. M.-Cl. Andre, Facultes Universitaires Notre-Dame de la Paix (FUNDP), Laboratoire de Chimie Theorique Appliquee (CTA), 61, rue de Bruxelles, B-5000 Namur, Belgium Tel.: +32 (81) 724553, Fax: +32 (81) 724530 E-mail: MCANDRE at SCF.FUNDP.AC.BE Acknowledge-To: From IOURINE@che.und.ac.za Sat May 18 14:03:13 1993 Message-Id: To: chemistry@ccl.net From: Serge Iourine Date: 18 May 93 12:03:13 +0200 (SAST) Subject: NMR soft Hello! We are looking for a software to work with NMR and MS spectra. Does anybody know anything about such programs? We are studying local plants which are used in folkmedicine; there are a lot of new compounds, often with a very uncommon structure. So sometimes it's not so easy to elucidate the structure manually. Any help will be greatly appreciated. Thank you. ----------------------------------------------------- **************************************************************** * S. Iourine * Tel: 031-8161099 * * Department of Chemistry * Fax: 031-8163091 ****** * University of Natal * E-mail: iourine@che.und.ac.za * * * King George V Avenue * iourine@lourie.und.ac.za * * * Durban 4001 * * * * South Africa * * * * * * * **************************************************************** * * * **************************************************************** From mail Mon May 17 15:37:58 1993 From: hyper!slee (Thomas Slee) Message-Id: <9305171932.AA15285@hyper.hyper.com> Subject: Re: semi.QM energy of electron/proton?? To: chemistry@ccl.net Date: Mon, 17 May 1993 15:32:11 -0400 DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO writes... | | In regards to the semiempirical energies (more correctly, heats of formation) | of the proton and the electron, I seem to recall a value of around 310 kcal/ | mol for a proton. However, I ran the simple, single point calculation | (using HyperChem) of H+ with the AM1 parameters and get a value of | 262.8032. You should try this with MOPAC 6 (I would, but I am sitting at | my PC so Hyperchem, not MOPAC, is readily available). | The experimental heat of formation of a proton is 367.2 kcal/mol. The heat of formation computed by semi-empirical methods is generally unreliable: 315 kcal/mol by AM1. (This is different from the binding energy as reported by Dr. Smith above). In their study of proton affinities by semi-empirical methods, Dewar and Dieter (JACS 108, 8075, 1986) use the experimental value precisely because the computed value is so bad. I believe the reason is that the hydrogen atom 1s exponent is tuned to a more common molecular environment rather than the isolated hydrogen atom. Tom Slee -- Tom Slee Hypercube, Inc., #7-419 Phillip St., Waterloo, Ont. N2L 3X2 Internet: slee@hyper.com Tel. (519) 725-4040 From rs0thp@RohmHaas.Com Wed May 19 49:41:37 1993 From: rs0thp@RohmHaas.Com (Dr. Tom Pierce) Message-Id: <9305181918.AA14782@monte.br.RohmHaas.Com> Subject: 3D to 2D ball and stick models To: MMODINFO@UOFT02.UTOLEDO.EDu Date: Tue, 18 May 1993 15:18:37 +22305823 (EDT) Dear Folks, I have alot of MacroModel molecule files which I would like to display in memos and journal articles. For those places that color CPK displays are appropriate, a screen image is fine. However, for black and white photocopies and many memos, a 'ORTEP-like", or "ball and stick" representation with hidden line removal would be best. Does anybody have suggestions for how to do this with PC software, or Unix software, preferably resulting in postscript output? -- Sincerely, Thomas Pierce, Internet Address: THPierce@RohmHaas.Com Observation - Network Computing is Computer Slavery. Official Disclaimer:"The opinions expressed are those of the writer and not the Rohm and Haas Company." From tom@cassandra.chem.washington.edu Tue May 18 06:26:17 1993 Date: Tue, 18 May 1993 13:26:17 -0700 (PDT) From: Thomas Nhan Subject: Re: NMR soft To: Serge Iourine Message-Id: On 18 May 1993, Serge Iourine wrote: > We are looking for a software to work with NMR and MS spectra. > Does anybody know anything about such programs? Here at the Univ. of Washington, a graduate student has developed a NMR simulation program with graphics display for the Silicon Graphics (Indigo). His email address is: callahan@mammoth.chem.washington.edu Let me know if don't get respond from him :-) He doesn't read his mail often. > Thank you. You are welcome. Regards, -- Thomas Nhan "Good, fast, cheap: choose any two." mnhan@u.washington.edu From S.L.ADKINS@LaRC.NASA.GOV Tue May 18 16:30:35 1993 Date: Tue, 18 May 1993 20:30:35 -0400 (EDT) From: SUSAN LEIGH ADKINS Subject: SOS - Environmental Disaster To: chemistry@ccl.net Message-Id: I received the following message from a friend in Pakistan. Please help if you can. SOS - Urgent need for information on disposing of or recycling or restoring an illegal dump of 2.5 tons of meta dinitro benzene which has been found in Karachi. It is in crates of 20 kgs. Has already killed 2 persons. Please inform best way of getting this very toxic material under control. Please fax (011 92 51 216909) or e-mail (master@imran.ar.pk). Our e-mail is very unreliable. Please help if possible. VERY URGENT. Isa Daudpota Head, Sustainable Development Network Islamabad, Pakistan master@imran.ar.pk ************************************* Susan L. Adkins Head, Reference Services Section Technical Library Mail Stop 185 Hampton, VA 23681 (804) 864-2390 s.l.adkins@larc.nasa.gov *************************************