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 explore the non-Hermitian extension of quantum chemistry in the complex plane and its
link with perturbation theory. We observe that the physics of a quantum system is intimately …

Since in coupled-cluster (CC) theory, ground-state and excitation energies are eigenvalues
of a non-Hermitian matrix, these energies can in principle take on complex values. In this …

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 …

Anion resonances are formed as metastable intermediates in low-energy electron-induced
reactions. Due to the finite lifetimes of resonances, applying standard Hermitian formalism …

The complex absorbing potential equation-of-motion coupled-cluster (CAP-EOM-CC)
method is routinely used to investigate metastable electronic states in small molecules …

The PUREX solvent extraction process, widely used for recovering uranium and plutonium
from spent nuclear fuel, utilizes an organic solvent composed of tributyl phosphate (TBP) …