Convergence properties of Hartree–Fock SCF molecular calculations
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 solutio...
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1984
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| 001 | PAPER-12142 | ||
| 003 | AR-BaUEN | ||
| 005 | 20230518204221.0 | ||
| 008 | 190411s1984 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-84987081448 | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Natiello, M.A. | |
| 245 | 1 | 0 | |a Convergence properties of Hartree–Fock SCF molecular calculations |
| 260 | |c 1984 | ||
| 270 | 1 | 0 | |m Natiello, M.A.; Departamento de Física, Facultad de Ciencias Exactas Y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón I, Buenos Aires, 1428, Argentina |
| 506 | |2 openaire |e Política editorial | ||
| 504 | |a Löwdin, P‐O., (1969) Adv. Chem. Phys., 14, p. 283 | ||
| 504 | |a Dalgaard, E., Jørgensen, P., (1978) J. Chem. Phys., 69, p. 3833 | ||
| 504 | |a Zerner, M.C., Hehenberger, M., (1979) Chem. Phys. Lett., 62, p. 550 | ||
| 504 | |a Stanton, R.E., (1981) J. Chem. Phys., 75, p. 5416 | ||
| 504 | |a Löwdin, P‐O., Calais, J.L., Calazans, J.M., Simple derivation of conditions for instability in the Hartree-Fock and projected Hartree-Fock schemes (1981) International Journal of Quantum Chemistry, 20, p. 1201 | ||
| 504 | |a Facelli, J.C., Contreras, R.H., (1982) J. Chem. Phys., 77, p. 1076 | ||
| 504 | |a Facelli, J.C., Contreras, R.H., (1983) J. Chem. Phys., 79, p. 3421 | ||
| 504 | |a Calais, J.L., (1979) Int. J. Quantum Chem. Quantum Chem. Symp., 13, p. 387 | ||
| 504 | |a (1982) Theor. Chim. Acta, 61, p. 135 | ||
| 504 | |a Isaacson, E., Keller, H.B., (1966) Analysis of Numerical Methods, , Wiley, New York | ||
| 504 | |a Feigenbaum, M.J., (1979) J. Stat. Phys., 19, p. 25 | ||
| 504 | |a Ott, E., (1981) Rev. Mod. Phys., 53, p. 655 | ||
| 504 | |a Dupuis, M., Rys, J., King, H.F., (1976), QCPE Program No. 338, Indiana University; Linderberg, J., Öhrn, Y., (1973) Propagators in Quantum Chemistry, , Academic, New York | ||
| 504 | |a Scuseria, G.E., Contreras, R.H., Unrestricted Hartree-Fock instabilities in semiempirical CNDO/S and INDO/S calculations of spin-spin coupling constants (1981) Theoretica Chimica Acta, 59, p. 437 | ||
| 504 | |a Saunders, V.R., Hillier, I.H., A ?Level-Shifting? method for converging closed shell Hartree-Fock wave functions (1973) International Journal of Quantum Chemistry, 7, p. 699 | ||
| 504 | |a Löwdin, P‐O., (1963) Rev. Mod. Phys., 35, p. 496 | ||
| 504 | |a Ripka, G., (1967) Fundamentals in Nuclear Theory, p. 623. , IAEA, Vienna | ||
| 504 | |a Prat, R.F., (1976) Localization and Delocalization in Quantum Chemistry, 1, p. 131. , O. Chalvet, R. Daudel, S. Diner, J. P. Malrieu, Reidel, Dordrecht | ||
| 520 | 3 | |a 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. |l eng | |
| 593 | |a Departamento de Física, Facultad de Ciencias Exactas Y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón I, Buenos Aires, 1428, Argentina | ||
| 700 | 1 | |a Scuseria, G.E. | |
| 773 | 0 | |d 1984 |g v. 26 |h pp. 1039-1049 |k n. 6 |p Int J Quantum Chem |x 00207608 |w (AR-BaUEN)CENRE-16 |t International Journal of Quantum Chemistry | |
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| 856 | 4 | 0 | |u https://doi.org/10.1002/qua.560260608 |y DOI |
| 856 | 4 | 0 | |u https://hdl.handle.net/20.500.12110/paper_00207608_v26_n6_p1039_Natiello |y Handle |
| 856 | 4 | 0 | |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v26_n6_p1039_Natiello |y Registro en la Biblioteca Digital |
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