Abstract
Abstract Version 5.0 of the ORCA quantum chemistry program suite was released in July 2021. ORCA 5.0 represents a major improvement over all previous versions of ORCA and features (1) highly improved performance, (2) increased numerical robustness, (3) a host of new functionality, and (4) greatly improved user friendliness. The article describes the most salient features of the program. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Data Science > Computer Algorithms and Programming Software > Quantum Chemistry
Keywords
SalientRobustness (evolution)SuiteComputer scienceSoftwareAb initioQuantum chemistryQuantum chemicalElectronic structureChemistryTheoretical computer scienceComputational scienceComputational chemistryProgramming languageArtificial intelligenceOrganic chemistryReaction mechanism
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Publication Info
- Year
- 2022
- Type
- article
- Volume
- 12
- Issue
- 5
- Citations
- 3647
- Access
- Closed
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Cite This
Frank Neese
(2022).
Software update: The <scp>ORCA</scp> program system—Version 5.0.
Wiley Interdisciplinary Reviews Computational Molecular Science
, 12
(5)
.
https://doi.org/10.1002/wcms.1606
Identifiers
- DOI
- 10.1002/wcms.1606