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A configuration‐averaged Hartree–Fock procedure
Author(s) -
Zerner Michael C.
Publication year - 1989
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.560350409
Subject(s) - hartree–fock method , ansatz , atomic orbital , degeneracy (biology) , open shell , slater determinant , physics , fock space , quantum mechanics , atomic physics , electron , chemistry , bioinformatics , biology
A configuration‐averaged Fock ( CAHF ) operator is developed within the restricted open‐shell formulation ( ROHF ) for the case of any number of open‐shell orbitals containing any number of electrons. The resulting orbitals and energies should be useful for those cases where there is a great degeneracy of states, either preventing self‐consistent field convergence, or negating the value of a pure state description itself. This procedure is compared with the hyper‐Hartree–Fock method of Slater and the grand canonical Hartree–Fock ansatz of Abdulnar, Linderberg, Öhrn, and Thulstrup.