NWChem

Software Summary

Mesabi

Default Module: 
Other Modules Available: 

5.1.1, 6.0, 6.3_pmpi_8.01, 6.5_cuda_6.0, 6.5_ompi_1.7.2, 6.5_pmpi_8.01, 6.6_ompi_1.8.5

Last Updated On: 

Thursday, October 12, 2017

Itasca

Default Module: 

6.5_ompi_1.7.2

Other Modules Available: 

5.1.1, 6.0, 6.3_pmpi_8.01, 6.5_cuda_6.0, 6.5_ompi_1.7.2, 6.5_pmpi_8.01, 6.6_ompi_1.8.5

Last Updated On: 

Thursday, October 12, 2017

Lab

Default Module: 

6.5_ompi_1.7.2

Other Versions Available: 

5.1.1, 6.0, 6.3_pmpi_8.01, 6.5_cuda_6.0, 6.5_ompi_1.7.2, 6.5_pmpi_8.01, 6.6_ompi_1.8.5

Last Updated On: 

Thursday, October 12, 2017

Last Updated On: 

Thursday, October 12, 2017

Support Level: 
Secondary Support
Software Access Level: 
Open Access
Software Categories: 
Material Science
Electronic Structure
Molecular Modeling and Simulation
Software Description
Software Description: 

NWChem provides many methods to compute the properties of molecular and periodic systems by using standard quantum mechanical descriptions of the electronic wave function or density. In addition, NWChem has the capability to perform classical molecular dynamics and free energy simulations. These approaches may be combined to perform mixed quantum-mechanics and molecular-mechanics simulations.

Software Documentation

Software Documentation Tabs