Implementation of analytic derivative methods in quantum chemistry

Abstract

Analytic derivative methods have made a great impact in quantum chemistry in recent years,considerably extending the range of chemical systems which can be studied accurately.This review summarises these methods and discusses various computational aspects of their implementation in the context of the CADPAC quantum chemistry program. The discussion covers the analytic evaluation of first and seconds derivatives of SCF energies,as well as those of more accurate correlated techniques. Computational aspects include vectorisation and the influence of memory size.