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.
frank.wennmohs@kofo.mpg.de
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