Electron propagator method with a multiconfigurational second-order perturbation theory wave function as the initial state in the fermion operator block Academic Article uri icon

abstract

  • 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.

citation count

  • 17

publication date

  • March 2001