SYMMETRY HANDLING IN CALCULATIONS OF PROPERTIES OF ATOMS IN MOLECULES

Substantial savings in computational cost are realized upon the incorp oration of symmetry handling into calculations of electronic propertie s of the quantum-mechanically defined atoms in molecules (AIMs). These savings are achieved by explicitly computing the properties of only t hose topological entities (AIMs, critical points, attractor interactio n lines, etc.) that are symmetry-unique. Simple transformation formula e that relate properties of the symmetry-derived AIMs to those of the symmetry-unique ones are employed. The gains in computational performa nce that arise from the present implementation of symmetry handling ar e demonstrated with sample calculations on a variety of molecular syst ems treated at diverse levels of theory.