Fast evaluation of induction energies: a second-order perturbation theory approach

Abstract A fast and inexpensive approach for determining induction energies based on second-order perturbation theory is investigated. Variational and perturbational induction energies resulting from the interaction of a unit point charge with a given chemical compound are compared. The interaction energies have been computed at the second-order Moller–Plesset (MP2) and the Hartree–Fock (HF) levels, using the ELP and the 6–311++G(d,p) basis sets. After appropriate scaling, the perturbative, HF induction energies reproduce the reference, MP2 quantities. This inexpensive, yet efficient, strategy, involving only a single HF computation, can be employed to generate rapidly large grids of induction energies, and, therefore, to develop non-additive force fields.

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