The ORCA program system

ORCA is a general‐purpose quantum chemistry program package that features virtually all modern electronic structure methods (density functional theory, many‐body perturbation and coupled cluster theories, and multireference and semiempirical methods). It is designed with the aim of generality, exten...

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Bibliographic Details
Published in:WIREs Computational Molecular Science
Main Author: Neese, F.
Format: Article in Journal/Newspaper
Language:English
Published: 2012
Subjects:
Orca
Online Access:http://hdl.handle.net/21.11116/0000-0007-E682-2
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spelling ftpubman:oai:pure.mpg.de:item_3282485 2023-08-27T04:11:24+02:00 The ORCA program system Neese, F. 2012-02-01 http://hdl.handle.net/21.11116/0000-0007-E682-2 eng eng info:eu-repo/semantics/altIdentifier/doi/10.1002/wcms.81 http://hdl.handle.net/21.11116/0000-0007-E682-2 Wiley Interdisciplinary Reviews: Computational Molecular Science info:eu-repo/semantics/article 2012 ftpubman https://doi.org/10.1002/wcms.81 2023-08-02T00:28:01Z ORCA is a general‐purpose quantum chemistry program package that features virtually all modern electronic structure methods (density functional theory, many‐body perturbation and coupled cluster theories, and multireference and semiempirical methods). It is designed with the aim of generality, extendibility, efficiency, and user friendliness. Its main field of application is larger molecules, transition metal complexes, and their spectroscopic properties. ORCA uses standard Gaussian basis functions and is fully parallelized. The article provides an overview of its current possibilities and documents its efficiency. Article in Journal/Newspaper Orca Max Planck Society: MPG.PuRe WIREs Computational Molecular Science 2 1 73 78
institution Open Polar
collection Max Planck Society: MPG.PuRe
op_collection_id ftpubman
language English
description ORCA is a general‐purpose quantum chemistry program package that features virtually all modern electronic structure methods (density functional theory, many‐body perturbation and coupled cluster theories, and multireference and semiempirical methods). It is designed with the aim of generality, extendibility, efficiency, and user friendliness. Its main field of application is larger molecules, transition metal complexes, and their spectroscopic properties. ORCA uses standard Gaussian basis functions and is fully parallelized. The article provides an overview of its current possibilities and documents its efficiency.
format Article in Journal/Newspaper
author Neese, F.
spellingShingle Neese, F.
The ORCA program system
author_facet Neese, F.
author_sort Neese, F.
title The ORCA program system
title_short The ORCA program system
title_full The ORCA program system
title_fullStr The ORCA program system
title_full_unstemmed The ORCA program system
title_sort orca program system
publishDate 2012
url http://hdl.handle.net/21.11116/0000-0007-E682-2
genre Orca
genre_facet Orca
op_source Wiley Interdisciplinary Reviews: Computational Molecular Science
op_relation info:eu-repo/semantics/altIdentifier/doi/10.1002/wcms.81
http://hdl.handle.net/21.11116/0000-0007-E682-2
op_doi https://doi.org/10.1002/wcms.81
container_title WIREs Computational Molecular Science
container_volume 2
container_issue 1
container_start_page 73
op_container_end_page 78
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