We review state-of-the-art electronic structure methods based both on wave function theory
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …

We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …

This article presents a perspective on Kohn-Sham density functional theory (KS-DFT) for
electronic structure calculations in chemical physics. This theory is in widespread use for …

Essentials of Computational Chemistry provides a balanced introduction to this dynamic
subject. Suitable for both experimentalists and theorists, a wide range of samples and …

An extension of density functional theory to situations with significant nondynamical
correlation is presented. The method is based on the spin–flip (SF) approach which is …

Density-functional theory has been applied to the study of the mechanism of the Diels− Alder
reaction of butadiene and ethylene. Both synchronous concerted and two-step diradical …

Using interwoven experimental and theoretical methods, detailed studies of several
structurally defined 1: 1 Cu–O2 complexes have provided important fundamental chemical …

A Kohn–Sham-like formalism is introduced for the treatment of excited singlet states.
Motivated by ideas of Ziegler's sum method and of restricted open-shell Hartree–Fock …

Configuration interaction (CI) calculations restricted to single excitations with respect to a
closed-shell ground state determinant have been performed using modified CI-Hamiltonian …

Unrestricted density functional theory (UDFT) can be used for the description of open-shell
singlet (OSS) biradicals provided a number of precautions are considered. Biradicals that …