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

… the book’s style and brought to it a variety of professional perspectives. Finally, my wife,
Lorraine Levine, lived patiently with the highs and the rebound lows associated with the book’s …

Selective information processing in neural networks is studied through computer simulations
of Pavlovian conditioning data. The model reproduces properties of blocking, inverted-U in …

We report on the findings of a blind challenge devoted to determining the frozen-core, full
configuration interaction (FCI) ground-state energy of the benzene molecule in a standard …

Recent advances in selected configuration interaction methods have made them competitive
with the most accurate techniques available and, hence, creating an increasingly powerful …

The complete active space self-consistent field (CASSCF) method is the principal approach
employed for studying strongly correlated systems. However, exact CASSCF can only be …

This paper considers the decision-making problem for a human-driven vehicle crossing a
road intersection in the presence of other, potentially errant, drivers. Our approach relies on a …

Quantum chemistry in the form of density functional theory (DFT) calculations is a powerful
numerical experiment for predicting intermolecular interaction energies. However, no …

Pulmonary complications remain the main cause of mortality in cystic fibrosis, but the presenting
symptoms in children are often related to gastrointestinal or pancreaticobiliary disease. …

An energy decomposition analysis (EDA) for single chemical bonds is presented within the
framework of Kohn–Sham density functional theory based on spin projection equations that …