ORCAcoupled cluster theorydensity functional theoryelectronic structure methodsquantum chemistry program
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Abstract (AI)
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
Key Findings
1
ORCA is a general-purpose quantum chemistry program package implementing virtually all modern electronic structure methods (DFT, many-body perturbation, coupled cluster, multireference, semiempirical).
2
ORCA is designed for generality, extendibility, computational efficiency, and user friendliness.
3
ORCA targets applications to larger molecules, transition metal complexes, and their spectroscopic properties.
4
ORCA uses standard Gaussian basis functions and is fully parallelized.
5
The article provides an overview of ORCA's current capabilities and documents its computational efficiency.
Research Object
ORCA quantum chemistry program package
Research Subject
Capabilities, implemented electronic-structure methods, performance (efficiency and parallelization), and applicability to larger molecules, transition-metal complexes, and their spectroscopic properties
Publication Details
Publication Date
2011-06-28
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