Software update: The ORCA program system—Version 5.0
Publication type: Journal Article
Publication date: 2022-03-07
scimago Q1
wos Q1
SJR: 4.501
CiteScore: 38.1
Impact factor: 27.0
ISSN: 17590876, 17590884
Materials Chemistry
Biochemistry
Physical and Theoretical Chemistry
Computer Science Applications
Computational Mathematics
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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Neese F. Software update: The ORCA program system—Version 5.0 // Wiley Interdisciplinary Reviews: Computational Molecular Science. 2022. Vol. 12. No. 5.
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Neese F. Software update: The ORCA program system—Version 5.0 // Wiley Interdisciplinary Reviews: Computational Molecular Science. 2022. Vol. 12. No. 5.
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TY - JOUR
DO - 10.1002/wcms.1606
UR - https://wires.onlinelibrary.wiley.com/doi/10.1002/wcms.1606
TI - Software update: The ORCA program system—Version 5.0
T2 - Wiley Interdisciplinary Reviews: Computational Molecular Science
AU - Neese, Frank
PY - 2022
DA - 2022/03/07
PB - Wiley
IS - 5
VL - 12
SN - 1759-0876
SN - 1759-0884
ER -
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@article{2022_Neese,
author = {Frank Neese},
title = {Software update: The ORCA program system—Version 5.0},
journal = {Wiley Interdisciplinary Reviews: Computational Molecular Science},
year = {2022},
volume = {12},
publisher = {Wiley},
month = {mar},
url = {https://wires.onlinelibrary.wiley.com/doi/10.1002/wcms.1606},
number = {5},
doi = {10.1002/wcms.1606}
}
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