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They may also include density functional theory (DFT), molecular mechanics or semi-empirical quantum chemistry methods . 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.
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The program contains a variety of different methods for performing such simulations. Using ORCA on RCC Resources
This course provides a brief introduction to quantum chemistry simulations with ORCA, a free toacademics quantum chemistry software package.ORCA offers a wide range of methods for modeling chemical compounds and processes, including the relatively new local correlation methods (DPLNO).
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