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

Giovanni Li Manni*, Ignacio Fdez. Galván*, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Ria Broer

*Corresponding author for this work

Research output: Contribution to journalArticleAcademicpeer-review

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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.

Original languageEnglish
Pages (from-to)6933-6991
Number of pages59
JournalJournal of Chemical Theory and Computation
Issue number20
Publication statusPublished - 24-Oct-2023

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