Software update: The ORCA program system—Version 5.0

🤖 Plain-English Summary

Abstract Version 5.0 of the ORCA quantum chemistry program suite was released in July 2021. The article describes the most salient features of the program.

🔑 Key Findings

• 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

🔗 Related Resources