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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| Vydáno v: | Wiley interdisciplinary reviews. Computational molecular science Ročník 2; číslo 1; s. 73 - 78 |
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| Hlavní autor: | |
| Médium: | Journal Article |
| Jazyk: | angličtina |
| Vydáno: |
Hoboken, USA
John Wiley & Sons, Inc
01.01.2012
Wiley Subscription Services, Inc |
| Témata: | |
| ISSN: | 1759-0876, 1759-0884 |
| On-line přístup: | Získat plný text |
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| Shrnutí: | 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. © 2011 John Wiley & Sons, Ltd.
This article is categorized under:
Software > Quantum Chemistry |
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| Bibliografie: | istex:11256211F4303FD8194B01C3081D1B9B6BE90289 ark:/67375/WNG-XFM2PFZF-M ArticleID:WCMS81 ObjectType-Article-1 SourceType-Scholarly Journals-1 ObjectType-Feature-2 content type line 14 |
| ISSN: | 1759-0876 1759-0884 |
| DOI: | 10.1002/wcms.81 |