Software update: The <scp>ORCA</scp> program system—Version 5.0
Frank Neese
2022Wiley Interdisciplinary Reviews Computational Molecular Science4,593 citationsDOIOpen Access PDF
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 > Ab Initio Electronic Structure Methods Data Science > Computer Algorithms and Programming Software > Quantum Chemistry
Topics & Concepts
SalientRobustness (evolution)SuiteComputer scienceSoftwareAb initioQuantum chemistryQuantum chemicalElectronic structureChemistryTheoretical computer scienceComputational scienceComputational chemistryProgramming languageArtificial intelligenceOrganic chemistryReaction mechanismArchaeologyMoleculeHistoryGeneCatalysisBiochemistryMachine Learning in Materials ScienceHistory and advancements in chemistryRadioactive element chemistry and processing