Electron propagator method with a multiconfigurational second-order perturbation theory wave function as the initial state in the fermion operator block
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Different forms of wave functions were used as the initial state in Green's function methods. An electron propagator method that uses a multiconfigurational-based second order perturbation theory wave function as the reference state was developed. With this new method a better initial state is used in the electron propagator calculations. CASPT2 is specifically designed to handle both dynamical and nondynamical electron correlation effects.
author list (cited authors)
Heryadi, D., & Yeager, D. L.