Software update: The ORCA program system-Version 5.0

被引：3189
作者：
Neese, Frank [1 ]
机构：
[1] Max Planck Inst Kohlenforsch, Kaiser Wilhelm Pl 1, D-45470 Mulheim, Germany
来源：
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE | 2022年 / 12卷 / 05期
关键词：
density functional theory; electron correlation; QM; MM; quantum chemistry; theoretical spectroscopy; X-RAY-ABSORPTION; ORBITAL COUPLED-CLUSTER; GAUSSIAN-BASIS SETS; CORRELATED MOLECULAR CALCULATIONS; HYBRID DENSITY FUNCTIONALS; ZETA-VALENCE QUALITY; LIGAND-FIELD THEORY; FITTING BASIS-SETS; CONFIGURATION-INTERACTION; OPEN-SHELL;
D O I：
10.1002/wcms.1606
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
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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页数：15
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