Abstract:
Hartree‐Fock equations are viewed as nonlinear algebraic equations that can be solved iteratively. Provided we assume the existence of a solution, valuable properties of convergence may be assessed. The close connection between convergence of the SCF procedure and stability properties of the solution is shown from a nonapproximate standpoint. The convergence features of level‐shifting convergence‐forcing techniques are analyzed. The connection between this nonlinear algebraic approach and the related gap equation is displayed and the example of the restricted Hartree‐Fock hydrogen molecule is discussed. Copyright © 1984 John Wiley & Sons, Inc.
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Citas:
---------- APA ----------
Natiello, M.A. & Scuseria, G.E.
(1984)
. Convergence properties of Hartree–Fock SCF molecular calculations. International Journal of Quantum Chemistry, 26(6), 1039-1049.
http://dx.doi.org/10.1002/qua.560260608---------- CHICAGO ----------
Natiello, M.A., Scuseria, G.E.
"Convergence properties of Hartree–Fock SCF molecular calculations"
. International Journal of Quantum Chemistry 26, no. 6
(1984) : 1039-1049.
http://dx.doi.org/10.1002/qua.560260608---------- MLA ----------
Natiello, M.A., Scuseria, G.E.
"Convergence properties of Hartree–Fock SCF molecular calculations"
. International Journal of Quantum Chemistry, vol. 26, no. 6, 1984, pp. 1039-1049.
http://dx.doi.org/10.1002/qua.560260608---------- VANCOUVER ----------
Natiello, M.A., Scuseria, G.E. Convergence properties of Hartree–Fock SCF molecular calculations. Int J Quantum Chem. 1984;26(6):1039-1049.
http://dx.doi.org/10.1002/qua.560260608