Software update: The ORCA program system-Version 5.0

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

Automated summary

The latest version 5.0 of the ORCA quantum chemistry program suite represents a significant improvement in performance, numerical robustness, functionality, and user friendliness.