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Restricted Hartree–Fock approximation. I. Techniques for the energy minimization

✍ Scribed by J. Fernández Rico; J. M. Garcia De La Vega; J. I. Fernández Alonso; P. Fantucci

Publisher
John Wiley and Sons
Year
1983
Tongue
English
Weight
690 KB
Volume
4
Category
Article
ISSN
0192-8651

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✦ Synopsis

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.

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