Symmetrization of operator matrix elements
Peter R. Taylor · International Journal of Quantum Chemistry · 1985
Abstract The method of Dupuis and King for generating matrix elements of a totally symmetric one‐electron operator in terms of symmetry‐distinct integrals only is generalized to the case of nontotally symmetric operators. For operators constructed from two‐electron integrals, explicit reduction of integral processing to permutationally inequivalent symmetry‐distinct integrals only is described, while for one‐electron operators further reductions are derived using double coset decompositions. Finally, some computational consequences of this approach are briefly discussed.