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ORCA(Quantum Chemistry Program)

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Abstract

The program ORCA is a modern electronic structure program package. ORCA is a flexible, efficient and easy-to-use general purpose tool for quantum chemistry with specific emphasis on spectroscopic properties of open-shell molecules. It features a wide variety of standard quantum chemical methods ranging from semiempirical methods to DFT to single- and multireference correlated ab initio methods. It can also treat environmental and relativistic effects.

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frank.wennmohs@kofo.mpg.de

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Cite this work

Researchers should cite this work as follows:

  • (2019), "ORCA(Quantum Chemistry Program)," https://sciencegateways.org/resources/orcaquantumchemistryprogram.

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