Ab initio methods of quantum chemistry are presently routinely and successfully applied to
the study of a vast range of problems of chemical interest. An important aspect of many of …

Our understanding of the electronic structure of molecules often comes from spectroscopic
investigations in which electromagnetic radiation is applied to a molecule and the scattering …

An up-to-date overview of the CFOUR program system is given. After providing a brief
outline of the evolution of the program since its inception in 1989, a comprehensive …

Using second‐order many‐body perturbation theory [MBPT (2)] and the gauge‐including
atomic orbital (GIAO) ansatz, electron correlation effects are investigated in the calculation of …

A new method (IGAIM—individual gauges for atoms in molecules) is presented for relatively
accurate ab initio calculations of molecular magnetic response properties. The current …

Hypoxia and hyperoxia, referring to states of biological tissues in which oxygen supply is in
sufficient and excessive, respectively, are often pathological conditions. Many luminescent …

This review describes the first-principles calculation of chiroptical properties such as optical
rotation, electronic and vibrational circular dichroism, and Raman optical activity. Recent …

In order to obtain very accurate atomic and molecular properties in coupled-cluster CC
calculations, it is usually necessary to include effects of connected triple excitations …

Abstract The Chronus Quantum (ChronusQ) software package is an open source (under the
GNU General Public License v2) software infrastructure which targets the solution of …

The art of quantum chemical electronic structure calculation has over the last 15 years
reached a point where systematic computational studies of magnetic response properties …