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

Li Manni, Giovanni ; Aquilante, Francesco LU ; Delcey, Mickael LU orcid ; De Vico, Luca LU ; Guo, Meiyuan LU ; Nguyen, Vu ; Veryazov, Valera LU orcid ; Zhou, Chen and Lindh, Roland LU (2023) In Journal of Chemical Theory and Computation 19(20). p.6933-6991
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 simulations. © 2023 The... (More)
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. © 2023 The Authors. Published by American Chemical Society. (Less)
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author collaboration
organization
publishing date
type
Contribution to journal
publication status
published
subject
in
Journal of Chemical Theory and Computation
volume
19
issue
20
pages
58 pages
publisher
The American Chemical Society (ACS)
external identifiers
  • scopus:85162813210
  • pmid:37216210
ISSN
1549-9618
DOI
10.1021/acs.jctc.3c00182
language
English
LU publication?
yes
id
40be82a2-38cc-4e20-af3b-797d57b2723f
date added to LUP
2023-08-17 10:32:15
date last changed
2024-01-29 08:16:30
@article{40be82a2-38cc-4e20-af3b-797d57b2723f,
  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 simulations. © 2023 The Authors. Published by American Chemical Society.}},
  author       = {{Li Manni, Giovanni and Aquilante, Francesco and Delcey, Mickael and De Vico, Luca and Guo, Meiyuan and Nguyen, Vu and Veryazov, Valera and Zhou, Chen and Lindh, Roland}},
  issn         = {{1549-9618}},
  language     = {{eng}},
  number       = {{20}},
  pages        = {{6933--6991}},
  publisher    = {{The American Chemical Society (ACS)}},
  series       = {{Journal of Chemical Theory and Computation}},
  title        = {{The OpenMolcas <i>Web</i> : A Community-Driven Approach to Advancing Computational Chemistry}},
  url          = {{http://dx.doi.org/10.1021/acs.jctc.3c00182}},
  doi          = {{10.1021/acs.jctc.3c00182}},
  volume       = {{19}},
  year         = {{2023}},
}