Minnesota Supercomputing Institute
3.0.0, 3.0.1, 3.0.3, 4.0.0
Tuesday, March 21, 2017
ORCA is a quantum chemistry tool 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 correlated ab initio methods. It can also treat environmental and relativistic effects.
To run this software interactively in a Linux environment run the commands:
module load orca