Software update: The ORCA program system—Version 5.0

作者：Frank Neese · 发表于：Wiley Interdisciplinary Reviews Computational Molecular Science · 年份：2022 · DOI：10.1002/wcms.1606 · 被引用次数：4903 · 研究领域：Machine Learning in Materials Science、History and advancements in chemistry、Radioactive element chemistry and processing

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