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Spin‐Free quantum chemistry. XXII. Multiconfiguration self‐consistent field theory
Author(s) -
Matsen F. A.,
Nelin C. J.
Publication year - 1981
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.560200409
Subject(s) - multiplicity (mathematics) , unitary state , chemistry , spin (aerodynamics) , quantum mechanics , projection (relational algebra) , quantum chemistry , computational chemistry , self consistent , theoretical physics , physics , quantum electrodynamics , mathematics , molecule , thermodynamics , algorithm , mathematical analysis , supramolecular chemistry , political science , law
Second order MCSCF theory is presented in a unitary group formulation for any multiplicity without spin projection. Its reduction to lower order theory is discussed, as well as its extension through the use of effective Hamiltonians.