Wiley Interdisciplinary Reviews Computational Molecular Science· 2022Q1
Software update: The <scp>ORCA</scp> program system—Version 5.0
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- 2022year
Short summary
ORCA 5.0, released July 2021, offers major improvements in performance, numerical robustness, new functionality, and user-friendliness for quantum chemistry calculations.
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Key points
- ORCA 5.0 was released in July 2021.
- The update features improved performance.
- Numerical robustness has been increased.
- New functionality and user-friendliness are enhanced.
AI-generated from the title and abstract; the full text is not read.
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
The authors' abstract, as published at the source. Wiley Interdisciplinary Reviews Computational Molecular Science, 2022 · DOI ↗
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Field: Materials Chemistry
Materials ChemistryMaterials Science