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Suitability of density functional methods for calculation of electrostatic properties
Author(s) -
Soliva Robert,
Orozco Modesto,
Luque F. Javier
Publication year - 1997
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(199706)18:8<980::aid-jcc2>3.0.co;2-m
Subject(s) - density functional theory , dipole , maxima and minima , molecule , quantum , chemistry , computational chemistry , charge density , quantum chemical , electrostatics , molecular physics , statistical physics , physics , quantum mechanics , mathematics , mathematical analysis , organic chemistry
A systematic analysis was performed on the suitability of themolecular electrostatic potential (MEP) and MEP‐derived propertiesdetermined by means of density functional (DFT) methods. Attention was paidto the electrostatic potential (ESP) derived charges, the ESP and exactquantum mechanical dipole moments, the depth of MEP minima, and the MEPdistribution in layers around the molecule for a large series of molecules.The electrostatic properties were determined at either local or nonlocalDFT levels using different functionals. The results were compared with thevalues estimated from quantum mechanical calculations performed atHartree–Fock, Møller–Plesset up to fourth order, andCIPSI levels. The suitability of the MEP‐derived properties estimated fromDFT methods is discussed for application in different areas of chemicalinterest. © 1997 John Wiley & Sons, Inc. J Comput Chem 18 : 980–991, 1997