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An efficient grid‐based scheme to compute QTAIM atomic properties without explicit calculation of zero‐flux surfaces
Author(s) -
Rodríguez Juan I.,
Köster Andreas M.,
Ayers Paul W.,
SantosValle Ana,
Vela Alberto,
Merino Gabriel
Publication year - 2009
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.21134
Subject(s) - grid , partition (number theory) , atoms in molecules , quadrupole , dipole , physics , mathematics , molecule , quantum mechanics , geometry , combinatorics
We introduce a method to compute atomic properties according to the “quantum theory of atoms in molecules.” An integration grid in real space is partitioned into subsets, ω i . The subset, ω i , is composed of all grid points contained in the atomic basin, Ω i , so that integration over Ω i is reduced to simple quadrature over the points in ω i . The partition is constructed from deMon2k's atomic center grids by following the steepest ascent path of the density starting from each point in the grid. We also introduce a technique that exploits the cellular nature of the grid to make the algorithm faster. The performance of the method is tested by computing properties of atoms and nonnuclear attractors (energies, charges, dipole, and quadrupole moments) for a set of representative molecules. © 2008 Wiley Periodicals, Inc. J Comput Chem 2009