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

Area of Science:

• Computational Chemistry
• Quantum Chemistry
• Materials Science

Background:

• Open-source software development in computational chemistry is crucial for advancing scientific research.
• The OpenMolcas environment provides a platform for complex chemical simulations.

Purpose of the Study:

• To detail the recent developments and new functionalities in the OpenMolcas software package since spring 2020.
• To highlight the expanded capabilities of OpenMolcas for various computational chemistry applications.

Main Methods:

• The report focuses on novel functionalities in the stable branch of OpenMolcas.
• Developments are presented across thematic sections including electronic structure theory, spectroscopy, and molecular dynamics.
• Integration with other software packages via interfaces is also covered.

Main Results:

• Significant updates have been made to electronic structure theory methods.
• New capabilities for electronic spectroscopy simulations are now available.
• Enhanced features for analytic gradients, molecular structure optimizations, and ab initio molecular dynamics have been implemented.

Conclusions:

• OpenMolcas has been significantly enhanced with new features and functionalities.
• The software serves as an attractive platform for state-of-the-art atomistic computer simulations.
• The developments broaden the scope of chemical phenomena addressable by OpenMolcas.