The ORCA program system

Authors

  • Frank Neese

    Corresponding author
    1. Lehrstuhl für Theoretische Chemie, Universität Bonn, Institut für Physikalische und Theoretische Chemie, Bonn, Germany
    • Lehrstuhl für Theoretische Chemie, Universität Bonn, Institut für Physikalische und Theoretische Chemie, Bonn, Germany
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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.

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