Abstract
The multireference generalization of the Mller-Plesset perturbation theory employing multiple partitionings of the total Hamiltonian is revised in order to avoid spin contaminations and non-physical dependence of the results on the z projection of the total spin. The novel formulation retains the main advantages of the original approach (computational simplicity, numerical stability, uncontracted treatment of the reference-space part of wavefunctions, size consistency of second-order results for complete model spaces). The results of pilot calculations on the transitions between electronic states with different spin multiplicities in CH2, SiH2, ScH, Sc2 and Cu2 are reported.
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