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arXiv · 1302.6099

Optimal damping algorithm for unrestricted Hartree-Fock calculations

Jun-ichi Yamamoto·Yuji Mochizuki
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Abstract

We have developed a couple of optimal damping algorithms (ODAs) for unrestricted Hartree-Fock (UHF) calculations of open-shell molecular systems. A series of equations were derived for both concurrent and alternate constructions of alpha- and beta-Fock matrices in the integral-direct self-consistent-field (SCF) procedure. Several test calculations were performed to check the convergence behaviors. It was shown that the concurrent algorithm provides better performance than does the alternate one.

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Jun-ichi Yamamoto, Yuji Mochizuki. 2013-02-25. Optimal damping algorithm for unrestricted Hartree-Fock calculations. https://doi.org/10.1273/cbij.14.14

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