Fabijan Pavošević

TL;DR: The Q-Chem quantum chemistry program package as discussed by the authors provides a suite of tools for modeling core-level spectroscopy, methods for describing metastable resonances, and methods for computing vibronic spectra, the nuclear-electronic orbital method, and several different energy decomposition analysis techniques.

TL;DR: The reduced scaling explicitly correlated CCSD(T) method is used to examine the binding energies of several systems in the L7 benchmark data set of noncovalent interactions.

TL;DR: Novel developments reported here include the use of domains not only for the projected atomic orbitals, but also for the complementary auxiliary basis set (CABS) used to approximate the three- and four-electron integrals of the F12 theory, and a simplification of the standard B intermediate of theF12 theory that avoids computation of four-index two-electrons integrals that involve two CABS indices.

TL;DR: The nuclear-electronic orbital approach allows the incorporation of nuclear quantum effects and non-Born-Oppenheimer effects for specified nuclei into quantum chemistry calculations in an accessible and computationally efficient manner.

TL;DR: The NEO-CCSD method is a promising, parameter free approach for including nuclear quantum effects in high-level electronic structure calculations of molecular systems and predicts accurate proton densities in reasonable agreement with a grid-based reference.