Spin-flip configuration interaction: An electronic structure model that is both variational and size-consistent

A. I. Krylov
Chem. Phys. Lett. 350, 522 – 530 (2001)

A new formulation of the configuration interaction (CI) method is presented. It is based on the recently introduced spin-flip (SF) approach. SF-CI target states are described as spin-flipping excitations from the reference Hartree-Fock high-spin, e. g., Ms = 1 (|αα>), determinant. The resulting model is both variational and size-consistent. Moreover, the SF-CI model can describe within a single reference formalism some inherently multi-reference situations, such as single bond-breaking and diradicals. Initial benchmarks for the SF-CI model with single and double substitutions (SF-CISD) are presented.

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