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Analytical density‐dependent representation of Hartree—Fock atomic potentials
Author(s) -
Pacios L. Fernandez
Publication year - 1993
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/jcc.540140405
Subject(s) - wave function , simple (philosophy) , hartree–fock method , limit (mathematics) , chemistry , quantum , representation (politics) , quantum mechanics , statistical physics , atomic charge , electron density , electron , physics , mathematics , molecule , mathematical analysis , philosophy , epistemology , politics , political science , law
A procedure to represent atomic electron charge densities [L. Fernandez Pacios, J. Phys. Chem. , 95 , 10653 (1991); J. Phys. Chem. , 96 , 7294 (1992)] is here generalized to obtain simple analytical functions for potential energy contributions. Based upon suitable functions to describe atomic electron densities in a physically meaningful form, the procedure is developed to define density‐dependent analytical expressions for the electrostatic (classical) and exchange (quantum) potentials by means of proper approximate functionals. Calculations of correlation energies by using various density‐functional approaches are also performed. The whole scheme is used to represent Hartree–Fock limit atomic wave functions by Clementi–Roetti. This way, a set of analytically simple, nonbasis set‐dependent functions are defined with the aim to be further implemented in energy decomposition schemes for molecular interactions studies using atomic instead of electronic building blocks. © 1993 John Wiley & Sons, Inc.