Subject: SUMMARY: Symbolic Math in Quantum Chemistry

From: [email-masked] (Richard P. Muller)
Date: 15 Mar 94 10:41:46

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
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 Richard P. Muller                                [email-masked]
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