This article summarizes technical advances contained in the fifth major release of the Q-
Chem quantum chemistry program package, covering developments since 2015. A …

This review describes the theory and implementation of implicit solvation models based on
continuum electrostatics. Within quantum chemistry this formalism is sometimes …

A summary of the technical advances that are incorporated in the fourth major release of the
q-Chem quantum chemistry program is provided, covering approximately the last seven …

Theoretical chemists have always strived to perform quantum mechanics (QM) calculations
on larger and larger molecules and molecular systems, as well as condensed phase …

There is accumulating evidence that many chemical reactions are accelerated by several
orders of magnitude in micrometer-sized aqueous or organic liquid droplets compared to …

Q‐Chem is a general‐purpose electronic structure package featuring a variety of
established and new methods implemented using innovative algorithms that enable fast …

While methodological developments in the last decade made it possible to compute coupled
cluster (CC) energies including excitations up to a perturbative triples correction for …

The general effective fragment potential (EFP) method provides model potentials for any
molecule that is derived from first principles, with no empirically fitted parameters. The EFP …

The presence of solvent tunes many properties of a molecule, such as its ground and
excited state geometry, dipole moment, excitation energy, and absorption spectrum …

The electron attachment variant of equation-of-motion coupled-cluster theory (EOM-EA-CC)
is generalized to the case of strong light–matter coupling within the framework of cavity …