An efficient grid-based scheme to compute QTAIM atomic properties without explicit calculation of zero-flux surfaces
✍ Scribed by Juan I. Rodríguez; Andreas M. Köster; Paul W. Ayers; Ana Santos-Valle; Alberto Vela; Gabriel Merino
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 205 KB
- Volume
- 30
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
✦ Synopsis
Abstract
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