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Restricted Hartree–Fock approximation. II. Computational aspects of the direct minimization procedure
Author(s) -
Fern Rico J. ÁNdez,
Paniagua M.,
Fern Alonso J. I. ÁNdez,
Fantucci P.
Publication year - 1983
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540040107
Subject(s) - minification , open shell , convergence (economics) , series (stratigraphy) , energy minimization , mathematics , computer science , computational chemistry , mathematical optimization , algorithm , chemistry , physics , quantum mechanics , geology , paleontology , economics , economic growth
A RHF energy minimization procedure based on the treatment outlined in Part I of this series of articles is presented. Test calculations performed on several closed‐ and open‐shell systems show that the present procedure is definitely superior to the conventional SCF methods. In particular, the convergence of this procedure is ensured, the rate of convergency is high, and the computational cost of each cycle is low.