DOI: 10.1002/jcc.540040106. Restricted Hartree–Fock approximation. I. Techniques for the energy minimization

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

10.1002/jcc.540040106

Crossref journal-article

Wiley

Journal of Computational Chemistry (311)

Abstract

AbstractWe 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.

Bibliography

Rico, J. F., De La Vega, J. M. G., Alonso, J. I. F., & Fantucci, P. (1983). Restricted HartreeâFock approximation. I. Techniques for the energy minimization. Journal of Computational Chemistry, 4(1), 33â40. Portico.

Authors 4

J. Fernández Rico (first)
J. M. Garcia De La Vega (additional)
J. I. Fernández Alonso (additional)
P. Fantucci (additional)

References 18 Referenced 27

10.1098/rspa.1951.0048
10.1103/RevModPhys.23.69
10.1051/jcp/1957540168 / J. Chim. Phys. by Lefebvre R. (1965)
10.1103/RevModPhys.32.179
10.1007/978-3-642-93075-1
10.1063/1.1676424
10.1016/0009-2614(73)80468-3
10.1007/BF00547073 / Theor. Chim. Acta (Berlin) by Hendekovic J. (1973)
10.1007/BF00549023
10.1103/PhysRevA.19.463 / Phys. Rev. A by Moscardó F. (1979)
10.2307/1909768
10.1063/1.432764
10.1063/1.1672617
{'key': 'e_1_2_1_15_2', 'first-page': '1454', 'volume': '72', 'author': 'Douday J.', 'year': '1980', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. by Douday J. (1980)
F. B.Van Duijnvellt IBM Technical Report RJ 945(1971).
10.1016/0009-2614(76)80342-9 / Chem. Phys. Lett. by Absar I. (1970)
J.Fernandez Rico J. M. Garciade la Vega M.Paniagua andJ. I.Fernandez Alonso to be published inJ. Chem. Phys.
10.1063/1.441834

Dates

Type	When
Created	20 years, 7 months ago (Dec. 28, 2004, 1:40 p.m.)
Deposited	1 year, 10 months ago (Oct. 19, 2023, 10:35 p.m.)
Indexed	1 month, 2 weeks ago (July 1, 2025, 11:41 a.m.)
Issued	42 years, 5 months ago (March 1, 1983)
Published	42 years, 5 months ago (March 1, 1983)
Published Online	20 years, 11 months ago (Sept. 7, 2004)
Published Print	42 years, 5 months ago (March 1, 1983)

Funders 0

None

BibTeX

@article{Rico_1983, title={Restricted Hartree–Fock approximation. I. Techniques for the energy minimization}, volume={4}, ISSN={1096-987X}, url={http://dx.doi.org/10.1002/jcc.540040106}, DOI={10.1002/jcc.540040106}, number={1}, journal={Journal of Computational Chemistry}, publisher={Wiley}, author={Rico, J. Fernández and De La Vega, J. M. Garcia and Alonso, J. I. Fernández and Fantucci, P.}, year={1983}, month=mar, pages={33–40} }

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