The photoelectron spectrum of bis(π-allyl)nickel. A comparison between semi-empirical and ab initio green's function methods — a reply

Abstract

An ab initio Green's function calculation has been published on bis(π-allyl)nickel which agrees with the earlier semiempirical Green's function study except for one interchange of states. This ab initio calculation has been criticized for not being able to reproduce the full PES, in contrast to the semi-empirical study, because it is not in agreement with all experimental facts. This claim is investigated. The reliability of the data leading to the experimental assignment is examined. The two Green's function approaches are compared and the validity of the methods in the case of bis(π-allyl)nickel discussed. Some of the problems associated with both semi-empirical and ab initio Green's function calculations on transition-metal complexes are noted.