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Software Update: The ORCA Program System-Version 6.0
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DOI：10.1002/wcms.70019.png)
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Abstract
En 中文
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.
Keywords:
ab initio calculations
density functional theory
embedding methods
global optimization
quantum chemistry
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