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The MC SCF theory: Method of one‐electron Hamiltonian
Author(s) -
Kuprievich V. A.,
Shramko O. V.
Publication year - 1972
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560060211
Subject(s) - hamiltonian (control theory) , computation , electron , physics , mathematical physics , mathematics , statistical physics , quantum mechanics , algorithm , mathematical optimization
The one‐electron Hamiltonian method is developed to solve the variational equations of the MC SCF theory. The many‐parameter family of the one‐electron Hamiltonian is derived and conditions for parameters to provide convergence of the SCF procedure to the energy minimum are obtained. A computation scheme based on the use of the one‐electron Hamiltonian is described.