articleWiley Interdisciplinary Reviews Computational Molecular ScienceMar 1, 2025HYBRID OA

Software Update: The ORCA Program System—Version 6.0

FNFrank Neese

Max-Planck-Institut für Kohlenforschung

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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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Topics
Keywords
  • Computer science
  • Software
  • Operating system
  • Programming language
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