From news@nntp-server.caltech.edu Tue Mar 15 14:41:47 1994 Received: from piccolo.cco.caltech.edu for news@nntp-server.caltech.edu by www.ccl.net (8.6.4/930601.1506) id NAA23585; Tue, 15 Mar 1994 13:41:57 -0500 Received: from gap.cco.caltech.edu by piccolo.cco.caltech.edu with SMTP (8.6.7/DEI:4.41) id KAA14851; Tue, 15 Mar 1994 10:41:54 -0800 Received: by gap.cco.caltech.edu (4.1/DEI:4.41) id AA27037; Tue, 15 Mar 94 10:41:42 PST To: mlist-chemistry@nntp-server.caltech.edu Path: nntp-server.caltech.edu!rpm From: rpm@bach.wag.caltech.edu (Richard P. Muller) Newsgroups: mlist.chemistry Subject: SUMMARY: Symbolic Math in Quantum Chemistry Date: 15 Mar 94 10:41:46 Organization: Materials Simulations Center Lines: 89 Distribution: mlist Message-Id: Nntp-Posting-Host: bach.wag.caltech.edu SUMMARY: Symbolic Math in Quantum Chemistry I recently posted a query about the use of symbolic math programs such as Mathematica or Maple to teach Quantum Chemistry. Here is a summary of the responses I got: ***FTP Sites*** Maple: 1. Maple shared library: internet # Internet address Location Directory 129.97.140.58 daisy.uwaterloo.edu Waterloo maple 193.93.2.54 ftp.inria.fr France lang/maple 192.16.184.250 canb.can.nl Netherlands pub/maple-ftplib 129.132.101.33 neptune.inf.ethz.ch Zurich maple 2. archive.umich.edu:/pub/physics/maple Mathematica: 1. yoda.physics.unc.edu 2. mathsource.wri.com 3. archive.umich.edu:/pub/physics/mathematica ***Books*** "Mathematica for the Sciences" R. E. Crandall, "Quantum Methods with Mathematica" J. M. Feagin ***Program*** Journal of Chemistry Education Software (haven't checked this one out yet). ***Other Sources*** 1. J. Cizek, F. Vinette, and J. Paldus, "Diagrammatic Approach to the Calculation of the Lower Bounds using Optimized Inner Projection. Application of the Cyclic Polyene Model", Proceedings of the Symposium on Many-Body Methods in Quantum Chemistry, Springer-Verlag, Berlin, Ed. by U. Kaldor, (1988). 2. J. Cizek, F. Vinette, and J. Paldus, "Explicit Algebraic Form of Coupled Cluster Equations for the PPP Model of Benzene with an Approximate Inclusion of Triexcited Clusters:, Int. J. of Quantum Chem. 38, p.831 (1990). 3. F. Vinette and J. Cizek, "The Use of Symbolic Computation in Solving Some Non-Relativistic Quantum Mechanical Problems, "Proceedings of the International Symposium on Symbolic and Algebraic Computation", Ed. by P. Gianni, G. Goos and J. Hatmanis, Springer-Verlag, Rome, Italy, (1988). 4. T.C. Scott, J.F. Babb, A. Dalgarno and John D. Morgan III, "The Calculation of Exchange Forces: General Results and Specific Models", J. Chem. Phys. 99, p. 2841, (1993). 5. T.C. Scott, A. Dalgarno and J.D. Morgan III, "On the Exchange Energy of H2+ Calculated from Polarization Perturbation Theory and the Holstein-Herring Method", Phys. Rev. Lett. 67, pp.1419-1422, (1991). 6. T.C. Scott, R.A. Moore, G.J. Fee, M.B. Monagan and E.R. Vrscay, "Perturbative Solutions of Quantum Mechanical problems by Symbolic Computation", J. Comp. Phys., 87, pp.366-395, (1990). 7. T.C. Scott, M.B. Monagan, G.J. Fee and R. Corless, "Some Applications of Maple Symbolic Computation to Mathematical, Scientific and Engineering Problems", Selection of the Proceedings of the 13th IMACS Congress, Ed. by E.N. Houstis and J.R. Rice, Elsevier Science, (1992). 8. T.C. Scott, R.A. Moore, M.B. Monagan, and G.J. Fee, "Applications of Symbolic Computation to Relativistic Quantum Mechanics", Les Editions du CNRS, Proceedings of the International Workshop on Software Engineering, Artificial Intelligence and Expert Systems for High Energy and Nuclear Physics (IN2P3), edited by D. Perret-Gallix and W. Wojcik, (Conference held in Lyons), pp. 611-618, (1990). 9. T.C. Scott, R.A. Moore, G.J. Fee, M.B. Monagan, G. Labahn, and K.O. Geddes, Perturbative Solutions of Quantum Mechanical Problems by Symbolic Computation: A Review, Int. J. Mod. Phys. C, 1, pp. 53-76, (Invitation from World Scientific Publ.), (1990). -- -Rick --------------------------------------------------------------------- Richard P. Muller rpm@wag.caltech.edu Beckman Institute 139-74 (818) 395-2722 Office California Institute of Technology (818) 568-9484 Home Pasadena, California 91125 (818) 585-0918 FAX