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...
| Published in: | WIREs Computational Molecular Science |
|---|---|
| Main Author: | |
| Format: | Article in Journal/Newspaper |
| Language: | English |
| Published: |
2012
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| Subjects: | |
| Online Access: | http://hdl.handle.net/21.11116/0000-0007-E682-2 |
| _version_ | 1821677003463458816 |
|---|---|
| author | Neese, F. |
| author_facet | Neese, F. |
| author_sort | Neese, F. |
| collection | Max Planck Society: MPG.PuRe |
| container_issue | 1 |
| container_start_page | 73 |
| container_title | WIREs Computational Molecular Science |
| container_volume | 2 |
| 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 |
| genre | Orca |
| genre_facet | Orca |
| id | ftpubman:oai:pure.mpg.de:item_3282485 |
| institution | Open Polar |
| language | English |
| op_collection_id | ftpubman |
| op_container_end_page | 78 |
| op_doi | https://doi.org/10.1002/wcms.81 |
| op_relation | info:eu-repo/semantics/altIdentifier/doi/10.1002/wcms.81 http://hdl.handle.net/21.11116/0000-0007-E682-2 |
| op_source | Wiley Interdisciplinary Reviews: Computational Molecular Science |
| publishDate | 2012 |
| record_format | openpolar |
| spelling | ftpubman:oai:pure.mpg.de:item_3282485 2025-01-17T00:08:55+00:00 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 |
| spellingShingle | Neese, F. The ORCA program system |
| title | The ORCA program system |
| title_full | The ORCA program system |
| title_fullStr | The ORCA program system |
| title_full_unstemmed | The ORCA program system |
| title_short | The ORCA program system |
| title_sort | orca program system |
| url | http://hdl.handle.net/21.11116/0000-0007-E682-2 |