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

Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
approximations, or semiempirical molecular orbital (MO) theories do not account for long …

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 …

Multiwfn is a multifunctional program for wavefunction analysis. Its main functions are:(1)
Calculating and visualizing real space function, such as electrostatic potential and electron …

While the quality of the current CHARMM22/CMAP additive force field for proteins has been
demonstrated in a large number of applications, limitations in the model with respect to the …

Abstract Background The Avogadro project has developed an advanced molecule editor
and visualizer designed for cross-platform use in computational chemistry, molecular …

The open-circuit voltage of organic solar cells is usually lower than the values achieved in
inorganic or perovskite photovoltaic devices with comparable bandgaps. Energy losses …

We report re-optimization of a recently proposed long-range corrected (LC) hybrid density
functional [J.-D. Chai and M. Head-Gordon, J. Chem. Phys., 2008, 128, 084106] to include …

Abstract CHARMM (Chemistry at HARvard Molecular Mechanics) is a highly versatile and
widely used molecular simulation program. It has been developed over the last three …

A general scheme for systematically modeling long-range corrected (LC) hybrid density
functionals is proposed. Our resulting two LC hybrid functionals are shown to be accurate in …