A modified version of a previously elaborated multiconfiguration perturbation theory (MCPT) [Rolik J. Chem. Phys. 119, 1922 (2003)] is presented. In the modified formulation size consistency is ensured at second order in energy, by omitting projectors from the zero order Hamiltonian operator. This MCPT formulation is abbreviated as SC2-MCPT (size consistent at second order). To ensure proper separability, we also require that energy denominators are constructed as differences of some one-particle energies. A similar choice for energy denominators also renders the well-known multireference Møller-Plesset (MRMP) energy size consistent at second order. The same thing applies to the related multireference perturbation theory by Witek, Nakano, and Hirao.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry