Evaluation of the spin-orbit interaction within the graphically contracted function method.

Abstract

The graphically contracted function (GCF) method is extended to include an effective one-electron spin-orbit (SO) operator in the Hamiltonian matrix construction. Our initial implementation is based on a multiheaded Shavitt graph approach that allows for the efficient simultaneous computation of entire blocks of Hamiltonian matrix elements. Two algorithms… (More)
DOI: 10.1021/jp9059032

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