Open-source chemistry software gains new powers for drug and materials design
OpenMolcas, a free computational chemistry platform, has added major capabilities for simulating molecular behavior and chemical reactions. The upgrades make sophisticated atomic-level modeling accessible to researchers without expensive proprietary software, potentially accelerating development of new drugs, batteries, and industrial chemicals.
Originaltitel: The OpenMolcas <em>Web</em>: A Community-Driven Approach to Advancing Computational Chemistry
<p>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 branch of the package or via interfaces with other packages. These developments span a wide range of topics in computational chemistry and are presented in thematic sections: electronic structure theory, electronic spectroscopy simulations, analytic gradients and molecular structure optimizations, ab initio molecular dynamics, and other new features. This report offers an overview of the chemical phenomena and processes OpenMolcas can address, while showing that OpenMolcas is an attractive platform for state-of-the-art atomistic computer simulations.</p>