On convergence guarantees for the multi-configuration self-consistent field theory
作者： M.H. Wood , A. Veillard
DOI: 10.1080/00268977300101921
关键词: Computer science 、 Simple (abstract algebra) 、 Field theory (psychology) 、 Convergence (routing) 、 Self consistent 、 Applied mathematics 、 Energy (signal processing) 、 Physical and Theoretical Chemistry 、 Biophysics 、 Molecular biology 、 Condensed matter physics
摘要: A discussion of the MC-SCF theory Veillard and Clementi is given conditions for guaranteed convergence energy formulated. brief description computer programme which has been written included, together with a simple numerical application method.
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sci-hub.se 参考文章(23)
B. Levy, Molecular MC–SCF calculations International Journal of Quantum Chemistry. ,vol. 4, pp. 297- 313 ,(1970) , 10.1002/QUA.560040307
Bernard Levy, Best Choice for the Coupling Operators in the Open‐Shell and Multiconfiguration SCF Methods The Journal of Chemical Physics. ,vol. 48, pp. 1994- 1996 ,(1968) , 10.1063/1.1669003
W. Kolos, L. Wolniewicz, Improved Theoretical Ground‐State Energy of the Hydrogen Molecule Journal of Chemical Physics. ,vol. 49, pp. 404- 410 ,(1968) , 10.1063/1.1669836
R. McWeeny, Some Recent Advances in Density Matrix Theory Reviews of Modern Physics. ,vol. 32, pp. 335- 369 ,(1960) , 10.1103/REVMODPHYS.32.335
M. A. Robb, I. G. Csizmadia, The generalized separated electron pair model. 1. An application to NH3 International Journal of Quantum Chemistry. ,vol. 4, pp. 365- 387 ,(1970) , 10.1002/QUA.560040404
Nora Sabelli, Jürgen Hinze, Atomic Multiconfiguration Self‐Consistent‐Field Wavefunctions The Journal of Chemical Physics. ,vol. 50, pp. 684- 700 ,(1969) , 10.1063/1.1671117
Harold Basch, Dimerization of Methylenes by Their Least Motion, Coplanar Approach: A Multiconfiguration Self‐Consistent Field Study The Journal of Chemical Physics. ,vol. 55, pp. 1700- 1708 ,(1971) , 10.1063/1.1676299
W. Kolos, C. C. J. Roothaan, Accurate Electronic Wave Functions for the H 2 Molecule Reviews of Modern Physics. ,vol. 32, pp. 219- 232 ,(1960) , 10.1103/REVMODPHYS.32.219
Sigeru Huzinaga, Yoshiko Sakai, Gaussian‐Type Functions for Polyatomic Systems. II The Journal of Chemical Physics. ,vol. 50, pp. 1371- 1381 ,(1969) , 10.1063/1.1671200
G. Das, Extended Hartree—Fock Ground‐State Wavefunctions for the Lithium Molecule The Journal of Chemical Physics. ,vol. 46, pp. 1568- 1578 ,(1967) , 10.1063/1.1840904