Csp3–C cross-coupling by activating Csp3–H bonds is a dream reaction for the chemical
community, and visible light-induced transition metal-catalysis under mild reaction …

Conspectus The electronic energy of a system provides the Born–Oppenheimer potential
energy for internuclear motion and thus determines molecular structure and spectra, bond …

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 …

In this report, we summarize and describe the recent unique updates and additions to the
Molcas quantum chemistry program suite as contained in release version 8. These updates …

This article presents a perspective on Kohn-Sham density functional theory (KS-DFT) for
electronic structure calculations in chemical physics. This theory is in widespread use for …

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 present review is concerned with quantum mechanical electronic structure calculations
on metal− organic frameworks (MOFs) to elucidate their properties and functionalities. There …

A novel stochastic Complete Active Space Self-Consistent Field (CASSCF) method has
been developed and implemented in the Molcas software package. A two-step procedure is …

Catalytic processes are crucially important for many practical chemical applications.
Heterogeneous catalysts are especially appealing because of their high stability and the …