Premium
Generalized brillouin theorem for multiconfigurational SCF theories
Author(s) -
Levy Bernard,
Berthier Gaston
Publication year - 1968
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.560020210
Subject(s) - brillouin zone , wave function , hamiltonian (control theory) , excited state , atomic orbital , quantum mechanics , configuration interaction , physics , mathematics , mathematical physics , chemistry , electron , mathematical optimization
Abstract The matrix elements of the total Hamiltonian between a multiconfigurational SCF wave function and some well‐defined linear combinations of excited Slater determinants are equal to zero. By means of this generalized Brillouin theorem it is possible to estimate the improvements to be expected from a subsequent configuration‐interaction treatment. The expression of the effective potential for the orbitals can be also derived in the frame of a given multiconfigurational theory. As an example, the case of the CMC‐SCF method recently suggested [9] is examined.