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Question:
Are there any elementary texts on Hartree-Fock Theory? Where can I find computer software for this?



Replies:
1. Schiff, "Quantum Mechanics".
2. First learn to do some calculations by hand for simple systems. Then, when you have a specific problem to attack, you can contact someone who has been working on that problem.

Jack L. Uretsky


I do not know about elementary texts. But there is excellent software available if you are willing to spend the money, and there are a bunch of things available for free if you can find them... The Gaussian suite of programs does an enormous variety of quantum chemistry calculations, starting from Hartree Fock theory, for just about any chemical you want. But I think it costs on the order of $1000 for a license. Your local chemistry department may already have a copy though.


For readability at the elementary level I would recommend chapters 7, 8 and 9 of "Quantum Chemistry" by Donald A. McQuarrie (University Science Books, Mill Valley, CA). The HF idea is simple: pick the best possible wavefunction that can be written as a properly antisymmetrized combination of single-electron orbitals. If you know calculus of variations, you can derive the HF equations from just this and the variational principle. But in terms of actually *doing* (near) HF-level calculations, the method is normally actually Hartree-Fock-Roothaan, i.e. you introduce a basis set into the HF eqns. The trick of course is choosing a good basis set, and I do not know where *that* is discussed outside of the quantum chemistry research literature. HF is not good enough to predict chemistry, typically, you need to treat correlation energy for that. You may also be interested in the Kohn-Sham density-functional theory, a quite different approach. If it still exists, you may be able to get programs from the Quantum Chemistry Program Exchange (QCPE) at Indiana University in Bloomington, Indiana. They may be free. If you just want results, McQuarrie has some nice pictures of atomic and molecular orbitals for diatomics. You can get complete HF-Roothaan wavefunctions for the atoms up to xenon in a report by E. Clementi in "Atomic and Nuclear Data Tables," published in the 60s maybe. "Any chemical", eh? And I waste my time with these silly empirical models for megadalton polyethylene, sigh.

Arthur Smith



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