Subject: Hartree Fock on PC

From: "Moshe Olshansky" <[email-masked]>
Date: Tue, 26 Apr 94 15:28:27 IDT

Dear netters!
We are trying to speed up the computation of 4 centers 2 electron
repulsion integrals by using a new formula.
To test our algorithm (in the future) and to get started beyond
just formulae (in the present) we need a package doing HF computations.
We would like to replace their routines computing the above ERIs by
ours (both to compare speeds and to verify the correctness of our
routines).  To be able to do so we will obviously need the source
code of the original package.
Since only 1.5 to 2 people are working on this subject at our
institution,  it would be very difficult to get even RS/6000 just
for ourselves,  and it is always a problem to get enough disk space
for our purposes (even though we are at IBM).  Moreover,  since this
project is aside from the mainstream of things being done here,  we
won't like to invest too much funds in it (at least at this stage).
So we are thinking of buying a Pentium-based PC (or PS) with a relatively
large disk to be used almost solely for our project.
My question is:  could anybody recommend a decent package doing HF on PC
(as stated earlier,  getting the source code is absolutely a MUST for us)?
As you may guess,  we do not need (and to be honest,  a bit afraid of)
too advanced graphics.
Both public domain and (reasonably priced) commercial packages are O.K.

Thank you very much in advance
Moshe Olshansky
IBM Science & Technology
Haifa,  Israel
<[email-masked]>