Anharmonic Downward Distortion Following for Automated Exploration of Quantum Chemical Potential Energy Surfaces

Abstract

Abstract This article gives a comprehensive review of the anharmonic downward distortion following (ADDF) method. The ADDF method has been developed as an automated reaction path search method. This method follows the anharmonic downward distortion (ADD) toward transition states and dissociation channels starting from a local minimum on the potential energy surface (PES). Systematic applications of the ADDF method to all local minima provide a global network of reaction pathways on the PES of given chemical formulas. Various extensions have been proposed and applied to many interesting chemical problems such as elucidation of photodissociation mechanisms, structure prediction of H-bonded clusters, mechanistic studies of organometallic catalysis, design of generation–conversion routes of amino acid molecules, and so on. It has also been employed in efficient construction of anharmonic PESs for highly accurate vibrational analysis. These developments and applications are illustrated with some representative results.