Subject: Maple/Mathematica workbooks for Intro Quantum Chemistry

From: [email-masked] (Richard P. Muller)
Date: 2 Mar 94 14:02:03

I have been somewhat fascinated with symbolic math programs such as
Maple or Mathematica for some time. I wish they had been around when I
took Calculus, Quantum Chemistry, etc. But other than doing a few
energy derivatives analytically, I haven't found many applications of
them in my research.

One idea that seems interesting is to develop some workbooks for
introductory quantum chemistry using a symbolic math program. Students
could follow through the text, and then click on Maple routines which
solve the relevant diff. eq.'s, and perhaps even plot the solutions to
see what the orbitals look like. The advantage to doing it this way is
that the students could change the equations and see how the changes
affect the eigenfunctions/eigenvalues.

Has anyone done any work along these lines? Does anyone know of an ftp
site for other types of workbooks in Mathematica or Maple? 

--
     	  	    	      			  -Rick
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 Richard P. Muller                                [email-masked]
 Beckman Institute 139-74                       (818) 395-2722 Office
 California Institute of Technology               (818) 568-9484 Home
 Pasadena, California  91125                       (818) 585-0918 FAX

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From: Scott Crittenden <[email-masked]>
Date: Wed, 2 Mar 1994 16:50:53 -0800 (PST)

Try ftping to yoda.physics.unc.edu.  They have a rather large collection 
of mathematica motebooks and code.  There's also mathsource.wri.com ( 
Wolfram Research Inc. the makers of Mathematica ).

The yoda.* site has, among other things, a package built by some people 
at SLAC for handling electron-gamma ray collisions.  Not that it's of any 
direct use to me ( being an undergrad still. )

[email-masked]
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'I am homer of borg, prepare to be ass...  oooohh, I donut!'