Many-Body Perturbation Theory with a Restricted Open-Shell Hartree-Fock Reference

摘要

A new, efficient ROHF based MBPT method is presented. The method. which is non-iterative, invariant to transformations among occupied or virtual orbitals. and generalizable to any order. is illustrated bv application to the UHF spin contaminated CN radical and the H + OCH2 transition state.