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A Scalar Direct MP2 Algorithm

A scalar direct MP2 algorithm. R, S, M, and N denote shells of atomic orbitals. To reduce the storage requirement, occupied orbitals, i, can be processed in batches, I. [Pg.149]

Symmetry utilization (AO integrals) 4-fold 4-fold 4-fold [Pg.150]

An outline of a scalar direct MP2 algorithm is shown in Figure 9.1, and the major features of the algorithm are summarized in Table 9.1. The algorithm is a modified version of a previously published direct MP2 algorithm designed... [Pg.149]

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A direct

A*-Algorithm

MP2

Scalar