Perturbation Expansion of Internally Contracted Coupled-Cluster Theory up to Third Order

Journal of Chemical Theory and Computation
Yuri Alexandre AotoAndreas Köhn

Abstract

The internally contracted multireference coupled-cluster (icMRCC) method is analyzed through third order in perturbation theory. Up to second order, the icMRCC perturbation expansion is equivalent to that of the standard Rayleigh-Schrödinger perturbation theory, which is based on a linear ansatz for the wave function, and the resulting theory is, depending on the employed zeroth-order Hamiltonian, equivalent to either second-order complete active space perturbation theory (CASPT2), N-electron valence perturbation theory (NEVPT2), or Fink's retention of the excitation degree perturbation theory (REPT2). At third order, the icMRCC perturbation expansion features additional terms in comparison to the Rayleigh-Schrödinger perturbation theory, but these are shown to be nearly negligibly small by both analytic arguments and numerical examples. Considering these systematic cancellations, however, may be important in future work on approximations to icMRCC theory. In addition, we provide an extensive set of tests of the second and third-order perturbation theories based on three different zeroth-order Hamiltonians, namely, the projected effective Fock operator as used for CASPT, the Dyall Hamiltonian as used for NEVPT, and the Fink Ham...Continue Reading

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Citations

Apr 17, 2020·The Journal of Chemical Physics·Hans-Joachim WernerMarat Sibaev
Jun 10, 2019·The Journal of Chemical Physics·Daniel Kats, Hans-Joachim Werner
May 24, 2019·The Journal of Chemical Physics·Joshua A Black, Andreas Köhn
Sep 12, 2019·Journal of Chemical Theory and Computation·Koushik Chatterjee, Alexander Yu Sokolov

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