Subject: Gaussian Molecular Integrals

From: Eric Brown <[email-masked]>
Date: Sat, 23 Feb 2002 16:43:17 -0800

Dear CCLers,

    I wish to write a small Mathematica program which is able to evaluate
all the integrals (over gaussian-type orbitals) required in a Hartree-Fock
calculation. Having checked a number of online resources (Fermann in the
Book of Knowledge, et al.) and text books (Szabo and Ostlund, et al.), I
have noticed that many of their formulae are incomplete with respect to what
I wish to calculate:

A) arbitrary angular momentum
B) x, y, and z instead of r
C) notations immediately understandable by this organic chemist
   (Sums and error functions are fine)
D) when normalizations should be performed
E) S, T, V, ERI
F) perhaps their derivatives (but this is a later step)

    In general, I have been able to find many works which demonstrate
integral calculations for 1s functions. Since these integral calculations
have been implemented in many ab initio programs, I thought that it would be
easy to find these spelled out.

    Any pointers or solutions would be -most- welcomed!

Wishing you the best,

Eric Brown
University of Washington