Software update: The <scp>ORCA</scp> program system—Version 5.0

Abstract

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 &gt; Ab Initio Electronic Structure Methods Data Science &gt; Computer Algorithms and Programming Software &gt; Quantum Chemistry

Identifiers

DOI

10.1002/wcms.1606

Citations and references