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 …

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 …

Chirality that is induced, monitored, controlled, or applied via the principles of a
supramolecular approach is a modern interdisciplinary field of research that deals with …

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 …

Magnetic circular dichroism (MCD) spectroscopy has proven invaluable in the assignment of
the optical spectra of the porphyrinoids over the last 40 years. Recently, with new power of …

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

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 …

We present the development and implementation of relativistic coupled cluster linear
response theory (CC-LR), which allows the determination of molecular properties arising …

PSI3 is a program system and development platform for ab initio molecular electronic
structure computations. The package includes mature programming interfaces for parsing …