ORCA

Software Summary

Mesabi

Default Module: 

4.1.2

Other Modules Available: 

4.1.2, 4.0.0-centos7, 4.0.1.2-centos7, 4.0.0, 3.0.0, 3.0.1, 3.0.3, 4.0.1.2, 4.2.1

Last Updated On: 

Friday, June 12, 2020

Mesabi K40

Default Module: 

4.1.2
Other Modules Available: 

4.1.2, 4.0.0-centos7, 4.0.1.2-centos7, 4.0.0, 3.0.0, 3.0.1, 3.0.3, 4.0.1.2, 4.2.1

Last Updated On: 

Friday, June 12, 2020

Mangi

Default Module: 
3.0.3
Other Modules Available: 

4.0.0-centos7, 4.0.1.2-centos7, 4.0.0, 3.0.0, 3.0.1, 3.0.3, 4.0.1.2, 4.2.1

Last Updated On: 

Friday, June 12, 2020

Mangi v100

Default Module: 

3.0.3
Other Modules Available: 

4.0.0-centos7, 4.0.1.2-centos7, 4.0.0, 3.0.0, 3.0.1, 3.0.3, 4.0.1.2, 4.2.1

Last Updated On: 

Friday, June 12, 2020

NICE

Default Module: 
Other Versions Available: 
Last Updated On: 
Last Updated On: 

Friday, June 12, 2020

Support Level: 
Secondary Support
Software Access Level: 
Open Access
Software Categories: 
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.

Software Documentation

Software Documentation Tabs