A new size extensive multireference perturbation theory

  • Chen F
  • Fan Z
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Abstract

A new multireference perturbation series is derived based on the Rayleigh–Schrödinger perturbation theory. It is orbitally invariant. Its computational cost is comparable to the single reference Møller–Plesset perturbation theory. It is demonstrated numerically that the present multireference second- and third-order energies are size extensive by two types of supermolecules composed of H2 and BH monomers. Spectroscopic constants of

Author-supplied keywords

  • Møller-Plesset perturbation theory
  • Rayleigh-Schrödinger perturbation theory
  • multireference perturbation theory
  • orbital invariance
  • single reference perturbation theory
  • size extensivity

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