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Computation scheme for optimizing multiconfigurational wave‐functions
Author(s) -
Kuprievich V. A.,
Klymenko V. E.
Publication year - 1976
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.560100603
Subject(s) - computation , wave function , atomic orbital , coulomb , hamiltonian (control theory) , scheme (mathematics) , computational chemistry , mathematics , quantum mechanics , physics , electron , chemistry , algorithm , mathematical analysis , mathematical optimization
A computation scheme is proposed to determine the wave‐functions of molecular systems within the framework of the CMC SCF theory and the APSG SCF approach. The orbital optimization is carried out by the refined first‐order one‐electron Hamiltonian method. Explicit expressions of the first and second energy derivatives are obtained. In the suggested scheme all the calculations are based on using the matrices of the “partial” Coulomb and the exchange operators constructed over the orbitals at the current iteration cycle.