Wiley Interdisciplinary Reviews Computational Molecular Science· 2025Q1
Software Update: The <scp>ORCA</scp> Program System—Version 6.0
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- Q1SCImago
- 2025year
Short summary
ORCA 6.0, a quantum chemistry program suite, has been released with a near-complete rewrite of its codebase, resulting in significant performance enhancements and new functionalities.
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Key points
- ORCA 6.0 features a near-complete rewrite of its quantum chemistry program codebase.
- The update provides major performance improvements.
- New functionality and improved interface capabilities for inter-operability are included.
- The rewritten codebase facilitates easier future development.
AI-generated from the title and abstract; the full text is not read.
Abstract
ABSTRACT Version 6.0 of the ORCA quantum chemistry program suite was released in July 2024. ORCA 6.0 is a major turning point in the history of the program since it represents a near complete rewrite of the code base that leads to: (1) major performance improvements, (2) a clean and highly efficient code base that greatly facilitates future development, (3) a large amount of new functionality, and (4) new interface capabilities that facilitate inter‐operability with other quantum chemistry program packages. The article describes the most salient features of the program.
The authors' abstract, as published at the source. Wiley Interdisciplinary Reviews Computational Molecular Science, 2025 · DOI ↗
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Field: Radiation
RadiationPhysics and Astronomy