orca
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.
Info
Module Name
orca
Last Updated On
08/29/2023
Support Level
Secondary Support
Software Access Level
Open Access
Home Page
Documentation
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
Agate Modules
Default
4.1.2
Other Modules
4.1.2, 3.0.0, 3.0.1, 3.0.3, 4.0.0, 4.0.0-centos7, 4.0.1.2, 4.0.1.2-centos7, 4.2.1, 5.0.2, 5.0.3, 5.0.4
Mangi Modules
Default
5.0.2
Other Modules
3.0.0, 3.0.1, 3.0.3, 4.0.0, 4.0.0-centos7, 4.0.1.2, 4.0.1.2-centos7, 4.2.1, 5.0.2, 5.0.3, 5.0.4
Mesabi Modules
Default
4.1.2
Other Modules
4.1.2, 3.0.0, 3.0.1, 3.0.3, 4.0.0, 4.0.0-centos7, 4.0.1.2, 4.0.1.2-centos7, 4.2.1, 5.0.2, 5.0.3, 5.0.4