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ORCA

Description​

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 multi-reference correlated ab initio methods. It can also treat environmental and relativistic effects.

Loading the ORCA library​

ml use /hpcapps/lib-edda/modules/all/Core
ml use /hpcapps/lib-chem/modules/all 

ml load ORCA