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 …

Recent years have witnessed an increasing interest in time‐dependent coupled‐cluster
(TDCC) theory for simulating laser‐driven electronic dynamics in atoms and molecules, and …

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

The current ability of ab initio models to compute chiroptical properties such as optical
rotatory dispersion and electronic circular dichroism spectra is reviewed. Comparison …

Time-dependent coupled-cluster method with time-varying orbital functions, called time-
dependent optimized coupled-cluster (TD-OCC) method, is formulated for multielectron …

The formulation of the time-dependent Schrödinger equation in terms of coupled-cluster
theory is outlined, with emphasis on the bivariational framework and its classical …

Quantum chemical methods for the calculation of indirect NMR spin–spin coupling constants
and chemical shifts are always in progress. They never stay the same due to permanently …

Using a Lagrangian-based approach, we present a more elegant derivation of the equations
necessary for the variational optimization of the molecular orbitals (MOs) for the coupled …

Coupled cluster (CC) and density-functional theory (DFT) calculations of optical rotation,[α]
λ, have been carried out for the difficult case of (S)-methyloxirane for comparison to recently …

We review the theory of the lowest-order manifestations of natural optical activity: optical
rotation (OR) and electronic circular dichroism (ECD), and discuss the applications of …