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

In this review we outline the theory and recent progress of the restricted active space
configuration interaction (RASCI) methodology within the hole and particle approximation …

Solving the electronic Schrödinger equation for changing nuclear coordinates provides
access to the Born‐Oppenheimer potential energy surface. This surface is the key starting …

Range‐separated multiconfigurational density functional theory (RS MC‐DFT) rigorously
combines density functional (DFT) and wavefunction (WFT) theories. This is achieved by …

We reformulate the thermally assisted-occupation density functional theory (TAO-DFT) into
the Kohn–Sham single-determinant framework and construct two new post-self-consistent …

Multi-configurational electronic structure theory delivers the most versatile approximations to
many-electron wavefunctions, flexible enough to deal with all sorts of transformations …