Publication | Open Access
Software update: The <scp>ORCA</scp> program system—Version 5.0
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Citations
134
References
2022
Year
Software MaintenanceCategoryquantum ElectronicsEngineeringSoftware SystemsSoftware EngineeringComputational ChemistryChemistryElectronic StructureSoftware AnalysisSoftware RepositorySoftware UpdateQuantum SciencePhysicsAbstract Version 5.0Computer ScienceQuantum ChemistryAb-initio MethodElectronic Structure TheoryQuantum TechnologyProgram AnalysisNatural SciencesSoftware VersioningSystem Software
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
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