Chem-Bio Informatics Journal
Online ISSN : 1347-0442
Print ISSN : 1347-6297
ISSN-L : 1347-0442
Original
Optimal damping algorithm for unrestricted Hartree-Fock calculations
Jun-ichi YamamotoYuji Mochizuki
Author information
JOURNAL FREE ACCESS

2014 Volume 14 Pages 14-33

Details
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 α and β 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.

Content from these authors
authors
Previous article
feedback
Top