orca

Summary

• Module Name: orca

• Support Level: Secondary Support

• Software Access Level: Open Access

• Home Page: https://orcaforum.cec.mpg.de

Software Description

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.

General Linux

To load this module for use in a Linux environment, you can run the command:

module load orca

Depending on where you are working, there may be more than one version of orca available. To see which modules are available for loading you can run:

module avail orca