The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry

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 branchof the package or via interfaces with other packages. These developmentsspan a wide range of topics in computational chemistry and are presentedin thematic sections: electronic structure theory, electronic spectroscopysimulations, analytic gradients and molecular structure optimizations,ab initio molecular dynamics, and other new features. This reportoffers an overview of the chemical phenomena and processes OpenMolcas can address, while showing that OpenMolcas is an attractive platform for state-of-the-artatomistic computer simulations.