Harley R. McAlexander

TL;DR: A wide range of new theoretical methods and analyses have been added to the code base, including functional-group and open-shell symmetry adapted perturbation theory, density-fitted coupled cluster with frozen natural orbitals, orbital-optimized perturbations and coupled-cluster methods, and the "X2C" approach to relativistic corrections, among many other improvements.

TL;DR: The impact of orbital localization on the efficiency and accuracy of the optimized-orbital coupled cluster model is examined for the prediction of chiroptical properties, in particular optical rotation, and a robust local-correlation scheme is presented.

TL;DR: This work investigates the performance of the reduced-scaling coupled cluster method based on projected atomic orbitals, pair natural orbitals (PNOs), and orbital specific virtuals (OSVs) for the prediction of linear response properties and finds that the inherent costs associated with computing response properties are significantly greater than those for determining the ground-state energy.

TL;DR: The first computations of circularly polarized luminescence (CPL) rotatory strengths at the equation-of-motion coupled cluster singles and doubles (EOM-CCSD) level of theory are reported, predicting that one of the compounds considered here is unique in that it exhibits an achiral ground state and a chiral first excited state, leading to a strong CPL signal but a weak circular dichroism signal.

TL;DR: The incremental scheme yields the smallest errors for weakly-bound and quasi-linear systems, while two- and three-dimensional structures exhibit somewhat larger errors as compared to the full test set.