orca

Electronic Structure

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

https://orcaforum.cec.mpg.de

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