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The generalized Slater–Condon rules
Author(s) -
Verbeek Jacob,
Van Lenthe Joop H.
Publication year - 1991
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.560400204
Subject(s) - slater determinant , hamiltonian (control theory) , valence bond theory , valence (chemistry) , basis set , atomic orbital , hamiltonian matrix , representation (politics) , slater integrals , computational chemistry , basis (linear algebra) , generalized valence bond , electronic structure , matrix (chemical analysis) , matrix representation , chemistry , quantum mechanics , mathematics , physics , symmetric matrix , density functional theory , geometry , electron , mathematical optimization , politics , group (periodic table) , eigenvalues and eigenvectors , chromatography , political science , law
By relating the blocking structure of the relevant matrix of overlap‐integrals to its cofactors, the Slater–Condon rules for the evaluation of an element of a matrix representation of an electronic Hamiltonian in a Slater determinant basis are generalized to the case where not all orbitals are orthogonal. This yields a set of 33 rules, which allows for an efficient implementation of the valence bond theory.