Subject: CCL:Books on Mix of DFT with MD, again

From: [email-masked]
Date: Thu, 9 Feb 1995 14:42:00 -0500

> Can anyone suggest a good handbook for comp. chem. which has the basic > 
theory and apps. for HF + semiempirical stuff, DFT, and other related 
> subjects. It would be very nice to have "everything" in one book... ;-) >
> Thanks,
> Jussi Eloranta

I keep these two within reach:

W. J. Hehre, L. Radom, P. v.R. Schleyer and J. A. Pople, "ab Initio 
Molecular Orbital Theory", John Wiley & Sons, New York, NY. 1986.  
ISBN 0-471-81241-2.

J. B. Foresman and Ae. Frisch, "Exploring Chemistry with Electronic 
Structure Methods:  A Guide to Using Gaussin", Gaussian Inc., Pittsburgh, 
PA. 1993. ISBN 0-9636769-0-3
Phone:  (412) 279-6700         e-mail:  [email-masked] 

and, if you're looking for a laboratory workbook, you might be interested 
in:

W. J. Hehre, L. D. Burke, A. J. Shusterman, and W. J. Pietro, "Experiments 
in Computational Organic Chemistry", Wavefunction Inc., Irvine, CA. 1993.
Phone:  (714) 955-2120         e-mail:  [email-masked]

But I haven't found a good "experimental" DFT book yet.  It may be too 
soon.

Karl
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| Karl F. Moschner, Ph. D.                                              | 
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