In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

Time‐Dependent Density Functional Theory (TD‐DFT) has become the most widely‐used
theoretical approach to simulate the optical properties of both organic and inorganic …

In this paper, the performance of more than 40 popular or recently developed density
functionals is assessed for the calculation of 463 vertical excitation energies against the …

Striving to define very accurate vertical transition energies, we perform both high-level
coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction …

This article outlines theory and practice of the comparison of calculated and experimental
electronic circular dichroism (ECD) curves to determine the absolute configuration of chiral …

Following our previous work focusing on compounds containing up to 3 non-hydrogen
atoms [J. Chem. Theory Comput. 2018, 14, 4360–4379], we present here highly accurate …

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 present an extended and improved version of our recently published database for
general main group thermochemistry, kinetics, and noncovalent interactions [J. Chem …

Double hybrid density functional theory arguably sits on the seamline between wavefunction
methods and DFT: it represents a special case of Rung 5 on the “Jacob's Ladder” of John P …

In the thirty-two years since the birth of the foundational theorems, time-dependent density
functional theory has had a tremendous impact on calculations of electronic spectra and …