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A correlation study of Li ground state by the MCHF procedure
Author(s) -
Fischer Charlotte Froese
Publication year - 1975
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.560090208
Subject(s) - ground state , atomic orbital , brillouin zone , orthogonality , hartree–fock method , physics , value (mathematics) , state (computer science) , atomic physics , quantum mechanics , condensed matter physics , chemistry , mathematics , geometry , statistics , electron , algorithm
Results are reported for multiconfiguration Hartree–Fock studies of correlation in the lithium ground state, which maintain orthogonality of orbitals within a configuration. It is shown that when the 1 s ‐ and 2 s ‐orbitals are fixed at their Hartree–Fock value, configurations for which Brillouin's theorem holds may be important, particularly for atomic properties other than energy. The Fermi contact term is considered as an example.