Chiroptical responses have been an essential tool over the last decades for chemical
structural elucidation due to their exceptional sensitivity to geometry and intermolecular …

The present study consists in a novel computational protocol to model the UV‐circular
dichroism spectra of solvated species. It makes use of quantum‐chemical calculations on a …

In this work, the basis set dependence of optical rotation (OR) calculations is examined for
various choices of gauge/level of theory. The OR is calculated for a set of 50 molecules …

A new database, VROA36, is introduced to investigate the performance of computational
approaches for vibrational Raman optical activity (VROA) calculations. The database is …

In this work, we present two compact basis sets optimized for the calculation of specific
rotation: augD-3-21G and augT3-3-21G. They are obtained by combining the standard 3 …

This work presents the first simulations of the full optical rotation (OR) tensor at coupled
cluster with single and double excitations (CCSD) level in the modified velocity gauge …

Real-time coupled cluster (CC) methods have several advantages over their frequency-
domain counterparts, namely, response and equation of motion CC theories. Broadband …

The underlying reasons for the poor convergence of the venerated many-body expansion
(MBE) for higher-order response properties are investigated, with a particular focus on the …

In this work, we explore the issue of origin dependence in optical rotation (OR) calculations
in the length dipole gauge (LG) using standard approximate methods belonging to density …

We present time‐dependent density functional theory (TDDFT) calculations of the electronic
optical rotation (ORP) for seven oxirane and two aziridine derivatives in the gas phase and …