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• W2030237791 abstract "Abstract The reliability of modeling ions or polar molecules by point charges is investigated from the point of view of possible non-physical variational distortions of the molecular wavefunction. Mathematical and observable-based criteria are given to monitor the extent of variational distortions. A model system of two H 2 molecules and a cation is studied, allowing investigation of large basis sets. The unphysical distortion, which tends to be worse as the basis set increases, is already observed in split-shell quality bases, if sensitive parameters (e.g. van der Waals distances) are investigated. It has a negligible influence on less sensitive molecular properties, such as the total electron density, even in large basis sets." @default.
• W2030237791 created "2016-06-24" @default.
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• W2030237791 date "1994-07-01" @default.
• W2030237791 modified "2023-10-06" @default.
• W2030237791 title "The reliability of the point charge model representing intermolecular effects in ab initio calculations" @default.
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• W2030237791 doi "https://doi.org/10.1016/0009-2614(94)00636-9" @default.
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