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- W2074080803 abstract "A new method of generating flexible-monomer intermolecular interaction potentials has been proposed. The method, based on symmetry-adapted perturbation theory, extends a rigid-monomer potential into a flexible-monomer one at a cost negligible compared to performing calculations on a full-dimensional grid (i.e., including internal degrees of freedom of monomers). The non-rigidity effects are accounted for by density-overlap integrals and by asymptotic expansion coefficients. Results for a model system (Ar-HF) demonstrate that the method recovers a substantial portion of these effects." @default.
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- W2074080803 date "2002-03-11" @default.
- W2074080803 modified "2023-09-29" @default.
- W2074080803 title "Efficient Generation of Flexible-Monomer Intermolecular Potential Energy Surfaces" @default.
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- W2074080803 doi "https://doi.org/10.1103/physrevlett.88.123202" @default.
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