Subject: Summary: Integrals over Gaussian Functions

From: "Richard P. Muller" <[email-masked]>
Date: Tue, 22 May 2001 08:38:24 -0700

I've gotten many good references for integrals over Gaussians.

The one that everyone seems to like is: 
"Molecular Integrals over gaussian basis functions" Peter M.W. Gill,
Adv. Quant. Chem. 25 (1994) 141.
which is a very complete article on the subject.

One person mentioned: 
"Gaussian Basis Sets and Molecular Integrals" by Trygve Helgaker and
Peter
Taylor in Modern Electronic Structure Theory Part II, edited by David
Yarkony and published by World Scientific, 1995.
This is a massive article. I haven't made it all the way through (yet),
but it is extremely well detailed. Amazing how much I didn't know about
Gaussian basis functions.

Here are a couple more references that ccl-ers may find interesting.
Isaiah Shavitt's "The Gaussian Function in Calculations of Statistical
Mechanics and Quantum Mechanics," _Methods in Comp. Phys_, v. 2., B.
Adler, S. Fernbach, M. Rotenberg, eds. (Academic Press, 1963) is very
well written. I haven't (yet) gotten Boys RMP article, but this came out
shortly after that article, and with that article is one of the
foundations of the field.

My own personal favorite reference for one-electron integrals is
"General Quantum Mechanical Operators. An Open-Ended Approach for
One-Electron Integrals with Gaussian Bases." J. Augspurger and C.
Dykstra, J. Comp. Chem. 11, 105-111 (1990).

Thanks for everyone's help.

Rick

-- 
Richard P. Muller, Ph.D.
[email-masked]
http://www.wag.caltech.edu/home/rpm