Artículos de revistas
A Method For The Determination Of The Hartree-fock Limit: Application To Closed-shell Atoms
Registro en:
Journal Of Molecular Structure: Theochem. , v. 394, n. 02/03/15, p. 95 - 100, 1997.
1661280
2-s2.0-0043128872
Autor
Morgon N.H.
Custodio R.
Mohallem J.R.
Institución
Resumen
A procedure based on the discretized version of the generator coordinate Hartree-Fock method is introduced to reach the Hartree-Fock SCF limit. The method represents a simple and efficient operation to reach a high level of accuracy of electronic energy. Problems of linear dependence and local minima of energy are controlled. Results for some closed-shell atoms are presented. © 1997 Elsevier Science B.V. 394 02/03/15 95 100 Froese-Fischer, C., (1977) The Hartree-Fock Method for Atoms, , Wiley, New York Roothaan, C.C.J., (1951) Rev. Mod. Phys., 23, p. 69 Roothaan, C.C.J., (1960) Rev. Mod. Phys., 32 Koga, T., Watanabe, S., Takkar, A.J., (1995) Int. J. Quantum Chem., 54, p. 261 Koga, T., Watanabe, S., Kanayama, K., Yasuda, R., Takkar, A.J., (1995) J. Chem. Phys., 103, p. 3000 Bunge, C.F., Barrientos, J.A., Bunge, A.V., Cogordan, J.A., (1992) Phys. Rev. A, 46, p. 3691 Bunge, C.F., Barrientos, J.A., Bunge, A.V., (1993) At. Data Nucl. Data Tables, 53, p. 113 Mohallem, J.R., Dreizier, R.M., Trsic, M., (1986) Int. J. Quantum Chem. Symp., 20, p. 45 Mohallem, J.R., (1992) Chem. Phys. Lett., 195, p. 457 Löwdin, P.-O., (1970) Adv. Quantum Chem., 5, p. 185 Mohallem, J.R., (1986) Z. Phys. D, 3, p. 339 Neider, J.A., Mead, R., (1965) Comput. J., 7, p. 308 Vetterling, W.T., Teukolsky, S.A., Press, W.H., Flannery, B.P., (1985) Numerical Recipes: The Art of Scientific Computing, , Cambridge University Press, New York Custodio, R., Giordan, M., Morgon, N.H., Goddard, J.D., (1992) Int. J. Quantum Chem., 42, p. 411 Raffenetti, R.C., (1973) J. Chem. Phys., 59, p. 5936