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- W2112763018 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 Møller–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." @default.
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- W2112763018 date "2000-12-01" @default.
- W2112763018 modified "2023-10-16" @default.
- W2112763018 title "Fast evaluation of induction energies: a second-order perturbation theory approach" @default.
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- W2112763018 doi "https://doi.org/10.1016/s0009-2614(00)01226-4" @default.
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