Density-Functional Theory Gains Following Among Chemists

Abstract

Ab-initio (first-principles) methods based on the Hartree-Fock approximation are widely used today by quantum chemists to calculate chemical parameters when experimental data are absent or uncertain. Hartree-Fock methods make it possible to predict many chemical parameters accurately. However, they also have some limitations, including high computational cost, especially for molecules of a few tens of atoms or more, and difficulty in handling some transition-metal compounds and organometallic systems, such as ferrocene. This paper reports how density-functional theory can mitigate such problems in some cases.