We review state-of-the-art electronic structure methods based both on wave function theory
(WFT) and density functional theory (DFT). Strengths and limitations of both the wave …

The configuration interaction (CI) method is a general procedure to compute approximate
solutions to the electronic Schrödinger equation. The wave function is written as a linear …

The developments of the open-source OpenMolcas chemistry software environment since
spring 2020 are described, with a focus on novel functionalities accessible in the stable …

In this Article we describe the OpenMolcas environment and invite the computational
chemistry community to collaborate. The open-source project already includes a large …

The origin and assignment of the complex main and satellite X-ray photoelectron
spectroscopy (XPS) features of the cations in ionic compounds have been the subject of …

An MCSCF procedure is described which is based on the direct minimization of an
approximate energy expression which is periodic and correct to second order in the …

A new second-order optimisation procedure for general MC SCF wavefunctions is
described. The method shows greatly improved convergence as compared to previous …

OHNO= 108.8 (108.6)·, the experimental values given in parenthesis for comparison. The
best estimates for the transition energies to the lowest 3A· and'A· states are 0.67 (0.85) eV …

Modern applications of the electronic structure theory for molecular systems based are
almost entirely upon the molecular-orbital (MO) concept, introduced in molecular …

Noncovalent interactions remain poorly understood despite their importance to
supramolecular chemistry, biochemistry, and materials science. They are an ideal target for …