OpenMolcas – a computer program for the development of methods and calculations with multi-configurational wave function models
OpenMolcas is a quantum chemistry computer software for multi-configurational wave functions originally developed at the University of Lund in the 1990s. Today it is an international software project with contributions from more than 10 international research groups. The software package has still focus on a multi-configurational wave function model, where the aim is to be able to simulate the chemical processes, as X-ray spectroscopy, photochemistry, photo-physics, etc. as accurate as possible. The software package is able to describe the molecular dynamics for both adiabatic and non-adiabatic chemical processes.