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SCHOLARLY PUBLICATION ✓ Open Access

Software Update: The ORCA Program System—Version 6.0

Frank Neese

📖 Wiley Interdisciplinary Reviews Computational Molecular Science 📅 2025-03-01 🔗 DOI: 10.1002/wcms.70019

📄 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.

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