Re: CCL:Hartree fock energy evaluation modus operandi

Hello,
 perhaps take a look into Szabo/Ostlund, "Modern Quantum Chemistry",
 Dover,
 1996. In Chapter 3.5, details on "Model Calculations on H2 and HeH+"
 with HF/STO-3G are given.
 I hope that helps a bit,
 Wibke Sudholt
 University of California, San Diego
 On Sun, 20 Jan 2002, Julien MICHEL wrote:
 > Dear CCLers,
 >
 > I know my request might seem a bit strange, but I'm looking for a document
 > which would summarize ALL the calculations performed to evaluate the energy
 > of a simple molecular system using an Hartree-Fock hamiltonien.
 > Since I'm aware that the computations can become pretty quickly untraceable
 > I'd like to see a documents which used a simple basis set ( i.e STO-3G )
 for
 > a very simple molecular system (H2 would be the ideal case).
 > The purpose of this request is to obtain sources to help me perform an
 > energy evaluation "by-hand". This probably sounds strange as my
 home
 > computer would probably be a zillion times faster than I, but altough I'm
 > aware of the way the self-consistent field theory works, I feel frustrated
 > to not know exactly what my computer is doing when I perform an Hartree
 Fock
 > calculation.
 >
 > MICHEL Julien
 > Graduate student in chemistry
 >
 >
 >
 >
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