A study of the use of a steepest descent technique in the solution of the Hartree-Fock equations and its application to selected systems
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Abstract
McWeeny has developed a method which utilizes the steepest descent technique in solving the Hartree-Fock equations. The mathematical development is presented and discussed. The method achieves convergence for several otherwise recalcitrant systems.
The following systems are investigated and discussed:
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the π-electron systems of p-benzoquinone and calicene,
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the all-valence-electron systems of the calicene dianion, nitrobenzene and m-chloronitrobenzene,
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the first complete SCFMO binding energy curves for the Cl₂-benzene charge-transfer complex, including several configurations,
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studies of selectivity for the protonation of (addition of Bronsted acids to) propylene, and the chlorination of nitrobenzene and m-chloronitrobenzene (These studies proved to be far more complex than initially foreseen, and firm conclusions were not obtained.).
Recommendations for further investigation of these systems are also given.