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Suitability of density functional methods for calculation of electrostatic properties

✍ Scribed by Soliva, Robert; Orozco, Modesto; Luque, F. Javier

Publisher
John Wiley and Sons
Year
1997
Tongue
English
Weight
234 KB
Volume
18
Category
Article
ISSN
0192-8651

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✦ Synopsis

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 mechanical dipole moments, the depth of MEP minima, and the MEP distribution in layers around the molecule for a large series of molecules. The electrostatic properties were determined at either local or nonlocal DFT levels using different functionals. The results were compared with the values estimated from quantum mechanical calculations performed at Hartree᎐Fock, Møller᎐Plesset up to fourth order, and CIPSI levels. The suitability of the MEP-derived properties estimated from DFT methods is discussed for application in different areas of chemical interest.

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