Optimal damping algorithm for unrestricted Hartree-Fock calculations
Chemical Physics
2018-01-25 v1
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.
Cite
@article{arxiv.1302.6099,
title = {Optimal damping algorithm for unrestricted Hartree-Fock calculations},
author = {Jun-ichi Yamamoto and Yuji Mochizuki},
journal= {arXiv preprint arXiv:1302.6099},
year = {2018}
}
Comments
4 color figures