Is the dynamical polarization a significant part of the contribution of the triples to the correlation energy?

Jean-Paul Malrieu (1) , Hongjiang Zhang , Jing Ma

1 SEM - Systèmes étendus et magnétisme (LCPQ)

One may call dynamical polarization of doubly excited configurations the energy lowering of these configurations under the response of the other electrons to the so-created fluctuation of the electric field. This contribution of triply excited configurations may be identified and calculated through a computation that only requires a computation time proportional to the sixth power of the number of molecular orbitals (MOs), instead of the seventh power for the total contribution of the triples. Its amplitude depends on the choice of the MOs and becomes important when localized MOs are used.

Jean-Paul Malrieu, Hongjiang Zhang, Jing Ma. Is the dynamical polarization a significant part of the contribution of the triples to the correlation energy?. Theoretical Chemistry Accounts: Theory, Computation, and Modeling, 2012, 131 (3), pp.1-7. ⟨10.1007/s00214-012-1156-4⟩. ⟨hal-00866886⟩