Subject: source for two electron integrals

From: "garoufal" <[email-masked]>
Date: Mon, 13 Dec 1999 21:41:27 +0200

Dear CCLers
I wonder if there is any free fortran source
code for evaluating two electron integrals.

Thanks in advance
____________________________________

Christos S. Garoufalis
Dept. of Physics, University of Patras, Greece
____________________________________

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From: [email-masked]
Date: Sun, 23 Jan 100 11:20:40 +0100 (MET)

I have written a general two-electron program using the Rys polynomial
method. This code is not optimized to the limit (its intended use is
a reference implementation, material for students etc.) and I could give
it to whoever wants to look at it.

The code is restricted to segmented contraction, general contraction 
involves additional (memory management) complications unrelated to the
evaluation of primitive integrals.

There is one part however coming from old HONDO stuff, namely the evaluation
of the roots of Rys polynomials. The original routines rt123, root4, root5
etc. are very old (from 1975) but if they are "free" I do not know.

If you are still interested, mail me directly.

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