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Restricted Hartree–Fock approximation. I. Techniques for the energy minimization
Author(s) -
Rico J. Fernández,
De La Vega J. M. Garcia,
Alonso J. I. Fernández,
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.540040106
Subject(s) - minification , energy minimization , convergence (economics) , energy (signal processing) , mathematical optimization , function (biology) , computer science , hartree–fock method , algorithm , mathematics , computational chemistry , chemistry , statistics , evolutionary biology , economics , biology , economic growth
We present a new procedure for direct minimization of the RHF energy, which presents advantages over SCF methods with respect to convergence rate and computational cost. In this procedure we combine several techniques with the aim of obtaining best directions and step lengths for the iterative search for a minimum of the energy. In this article we develop the theory. Therefore, we analyze the variational function; we present a short description of the minimization techniques and we discuss in detail the way in which they are to be used. The computational aspects of the procedure will be treated in the following article.