Suitability of density functional method
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Soliva, Robert; Orozco, Modesto; Luque, F. Javier
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Article
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1997
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John Wiley and Sons
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English
⚖ 234 KB
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A systematic analysis was performed on the suitability of the Ž . molecular electrostatic potential MEP and MEP-derived properties determined Ž . by means of density functional DFT methods. Attention was paid to the Ž . electrostatic potential ESP derived charges, the ESP and exact quantum mechanica