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

Electronic resonances are states that are unstable towards loss of electrons. They play
critical roles in high-energy environments across chemistry, physics, and biology but are …

Molecular orbital framework is of central importance in chemistry. Often used by chemists
and physicists to gain insight into molecular properties, Hartree–Fock or Kohn–Sham …

Dissociative electron attachment, that is, the cleavage of chemical bonds induced by low-
energy electrons, is difficult to model with standard quantum-chemical methods because the …

We report a combined experimental and theoretical investigation of electron–molecule
interactions using pyrrole as a model system. Experimental two-dimensional electron energy …

We present a benchmarking study on the performance of two methods at the forefront of
studying electronic metastable states of molecules: the orbital stabilization method and the …

We present a method for locating non-Hermitian degeneracies, called exceptional points
(EPs), and minimum-energy EPs between molecular resonances using the complex …

We present the theory for the evaluation of nonadiabatic couplings (NACs) involving
resonance states within the complex absorbing potential equation-of-motion coupled-cluster …

The equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) method with and
without a complex absorbing potential (CAP) is applied for the study of the complex potential …

Complex absorbing potentials (CAPs) are artificial potentials added to electronic
Hamiltonians to make the wave function of metastable electronic states square-integrable …