Dalton is a powerful general‐purpose program system for the study of molecular electronic
structure at the H artree–F ock, K ohn–S ham, multiconfigurational self‐consistent‐field, M …

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 …

Covering: 2012 to 2018 The principles and applicability of optical rotation, and electronic
and vibrational circular dichroism aided by quantum chemical calculations are presented to …

This “tutorial style” review outlines the theoretical foundation for computations of chiroptical
properties for optically active molecules. The formalism covers electronic and vibrational CD …

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

We report calculations of the frequency-dependent electric dipole− magnetic dipole
polarizability tensor, βαβ (ν), using ab initio density functional theory (DFT). Gauge invariant …

This book details chiroptical spectroscopic methods: electronic circular dichroism (ECD),
optical rotatory dispersion (ORD), vibrational circular dichroism (VCD), and vibrational …

Computations of natural optical activity (OA) from first principles (ab initio) have become
indispensable in chiroptical studies of molecular systems. Calculations are used to assign …

The field of optical rotations is currently undergoing a renaissance, which is a direct result of
the advances in quantum mechanics and the availability of faster desktop computers. In the …