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• W1992783076 abstract "We report the development of an ab initio scheme designed for the calculation of the electronic ground state and low-lying excited states of an atom or a molecule, perturbed by a weakly interacting environment of discrete, unpolarizable particles acting as a solvent. The model employs an ab initio partitioning ansatz that accounts for the effects of nonlocal exchange–overlap interactions between the solute and the solvent by means of a parametrized exchange–overlap operator and an effective metric in the pair-permutation, pair-additivity approximation, which is known to be valid in regions of small intermolecular overlap. Intramolecular perturbations like spin-orbit effects can be incorporated in the treatment. Due to its fast performance and built-in size-consistency, our model can be employed in the calculation of the electronic states of spectroscopically active fragments with many different settings of the environment." @default.
• W1992783076 created "2016-06-24" @default.
• W1992783076 creator A5048786581 @default.
• W1992783076 creator A5051807916 @default.
• W1992783076 date "2000-01-15" @default.
• W1992783076 modified "2023-10-18" @default.
• W1992783076 title "A fast <i>ab initio</i> model for the calculation of excited electronic states of atoms and molecules in a weakly polarizable environment. I. Theory" @default.
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• W1992783076 doi "https://doi.org/10.1063/1.480690" @default.
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