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On the rapid computation of matrix elements
Author(s) -
Prosser Franklin,
Hagstrom Stanley
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.560020110
Subject(s) - computation , wave function , slater determinant , atomic orbital , matrix (chemical analysis) , computational chemistry , configuration interaction , physics , algebra over a field , quantum mechanics , chemistry , mathematics , electron , algorithm , pure mathematics , molecule , chromatography
A method is presented for evaluating the overlap contribution to matrix elements over Slater determinantal wave functions formed from products of nonorthogonal spin orbitals. The method utilizes the overlap cofactor formulation for matrix elements. Prescriptions are given for rapid computation of the necessary cofactors. The method is particularly well suited to the evaluation of integrals over one‐, two‐, and three‐electron operators, such as are encountered in conventional configuration interaction calculations, density matrix evaluations, calculations using functions of interelectronic coordinates, etc.