ORCA

Software Description:

ORCA is a general-purpose quantum chemistry program package that features virtually all modern electronic structure methods (density functional theory, many-body perturbation and coupled cluster theories, and multireference and semiempirical methods). It 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.

Software Home Page: ORCA

Software Documentation:

To run this software in a Linux environment on LCC,
run the command(s):

#To load module, you will need to load module from lines below before the "ccs/orca/4.2.0" module is available to load.

intel/18.0.3.222 openmpi3/3.1.4
intel/19.0.3.199 openmpi3/3.1.4
intel/19.0.4.243 openmpi3/3.1.4

module load intel/19.0.3.199
module swap impi openmpi3/3.1.4 (if impi loaded by default)
module load ccs/orca/4.2.0


#To unload module
module unload ccs/orca/4.2.0