articleJournal of Chemical Theory and ComputationMay 22, 2023HYBRID OA

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

GLGiovanni Li ManniIFIgnacio Fdez. GalvánAAAli AlaviFAFlavia AleottiFAFrancesco Aquilante

Max Planck Institute for Solid State Research · Uppsala University · +57 more institutions

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Abstract

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…

Citation impact

330
total citations
FWCI
63.84
Percentile
100%
References
596
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Authors

108

Topics & keywords

Topics
Keywords
  • Computer science
  • Focus (optics)
  • Electronic structure
  • Computational science
  • Software
  • Molecular dynamics
  • Nanotechnology
  • Chemistry
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