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The ORCA program system
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| Zeitschriftentitel: | WIREs Computational Molecular Science |
|---|---|
| Personen und Körperschaften: | |
| In: | WIREs Computational Molecular Science, 2, 2012, 1, S. 73-78 |
| Format: | E-Article |
| Sprache: | Englisch |
| veröffentlicht: |
Wiley
|
| Schlagwörter: |
| author_facet |
Neese, Frank Neese, Frank |
|---|---|
| author |
Neese, Frank |
| spellingShingle |
Neese, Frank WIREs Computational Molecular Science The ORCA program system Materials Chemistry Computational Mathematics Physical and Theoretical Chemistry Computer Science Applications Biochemistry |
| author_sort |
neese, frank |
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Neese, Frank 1759-0876 1759-0884 Wiley Materials Chemistry Computational Mathematics Physical and Theoretical Chemistry Computer Science Applications Biochemistry http://dx.doi.org/10.1002/wcms.81 <jats:title>Abstract</jats:title><jats:p>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.</jats:p><jats:p>This article is categorized under: <jats:list list-type="explicit-label"> <jats:list-item><jats:p>Software > Quantum Chemistry</jats:p></jats:list-item> </jats:list></jats:p> The ORCA program system WIREs Computational Molecular Science |
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Wiley, 2012 |
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The ORCA program system |
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The ORCA program system |
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The ORCA program system |
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The ORCA program system |
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The ORCA program system |
| title_short |
The ORCA program system |
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the orca program system |
| topic |
Materials Chemistry Computational Mathematics Physical and Theoretical Chemistry Computer Science Applications Biochemistry |
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http://dx.doi.org/10.1002/wcms.81 |
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2012 |
| physical |
73-78 |
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<jats:title>Abstract</jats:title><jats:p>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.</jats:p><jats:p>This article is categorized under:
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<jats:list-item><jats:p>Software > Quantum Chemistry</jats:p></jats:list-item>
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| description | <jats:title>Abstract</jats:title><jats:p>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.</jats:p><jats:p>This article is categorized under: <jats:list list-type="explicit-label"> <jats:list-item><jats:p>Software > Quantum Chemistry</jats:p></jats:list-item> </jats:list></jats:p> |
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| imprint | Wiley, 2012 |
| imprint_str_mv | Wiley, 2012 |
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| series | WIREs Computational Molecular Science |
| source_id | 49 |
| spelling | Neese, Frank 1759-0876 1759-0884 Wiley Materials Chemistry Computational Mathematics Physical and Theoretical Chemistry Computer Science Applications Biochemistry http://dx.doi.org/10.1002/wcms.81 <jats:title>Abstract</jats:title><jats:p>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.</jats:p><jats:p>This article is categorized under: <jats:list list-type="explicit-label"> <jats:list-item><jats:p>Software > Quantum Chemistry</jats:p></jats:list-item> </jats:list></jats:p> The ORCA program system WIREs Computational Molecular Science |
| spellingShingle | Neese, Frank, WIREs Computational Molecular Science, The ORCA program system, Materials Chemistry, Computational Mathematics, Physical and Theoretical Chemistry, Computer Science Applications, Biochemistry |
| 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 | the orca program system |
| title_unstemmed | The ORCA program system |
| topic | Materials Chemistry, Computational Mathematics, Physical and Theoretical Chemistry, Computer Science Applications, Biochemistry |
| url | http://dx.doi.org/10.1002/wcms.81 |