✦ LIBER ✦

Symmetry handling in calculations of properties of atoms in molecules

✍ Scribed by Jerzy Cioslowski; Boris B. Stefanov

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 302 KB
Volume: 256
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00451-4

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✦ Synopsis

Substantial savings in computational cost are realized upon the incorporation of symmetry handling into calculations of electronic properties of the quantum-mechanically defined atoms in molecules (AIMs). These savings are achieved by explicitly computing the properties of only those topological entities (AIMs, critical points, attractor interaction lines, etc.) that are symmetry-unique. Simple transformation formulae that relate properties of the symmetry-derived AIMs to those of the symmetry-unique ones are employed. The gains in computational performance that arise from the present implementation of symmetry handling are demonstrated with sample calculations on a variety of molecular systems treated at diverse levels of theory.

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