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The ORCA program system

Frank Neese · Wiley Interdisciplinary Reviews Computational Molecular Science · 2011

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Author / responsible party
Frank Neese
Publisher
Wiley Interdisciplinary Reviews Computational Molecular Science
Year
2011
Language
English

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Abstract 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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APA 7

Neese, F. (2011). The ORCA program system. https://doi.org/10.1002/wcms.81

MLA

Neese, Frank. "The ORCA program system." 2011. https://doi.org/10.1002/wcms.81.

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Neese, Frank. 2011. "The ORCA program system.". https://doi.org/10.1002/wcms.81.

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Neese, F. 2011, The ORCA program system, Wiley Interdisciplinary Reviews Computational Molecular Science, available at: https://doi.org/10.1002/wcms.81 [Accessed 8 Aug. 2026].

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Title
The ORCA program system
Author / contributors
Frank Neese
Publisher
Wiley Interdisciplinary Reviews Computational Molecular Science
Publication year
2011
Language
English

Subjects

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Generality; Quantum chemistry; Coupled cluster; Computer science; Gaussian; Perturbation theory (quantum mechanics); Electronic structure; Quantum; Field (mathematics); Software; Computational chemistry; Density functional theory
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