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 metastable states with finite lifetime embedded in the ionization
or detachment continuum. They are ubiquitous in chemistry, physics, and biology …

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 …

We report the first full and efficient implementation of range-separated local hybrid
functionals (RSLHs) into the TURBOMOLE program package. This enables the computation …

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 …

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 …

A first implementation of analytic gradients for spinor-based relativistic equation-of-motion
coupled-cluster singles and doubles method using an exact two-component Hamiltonian …

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 …

The derivation and implementation of analytical gradients for methods based on the non-
Dyson algebraic diagrammatic construction for the electron propagator, IP-ADC and EA …