QChem

Software Summary

Mesabi

Default Module: 

serial

Other Modules Available: 

parallel, serial, 5.0_serial, 4.4_parallel, 4.4_serial, 5.0_ompi, 5.0_mpich

Last Updated On: 

Friday, September 25, 2020

Mesabi K40

Default Module: 

serial
Other Modules Available: 

parallel, serial, 5.0_serial, 4.4_parallel, 4.4_serial, 5.0_ompi, 5.0_mpich

Last Updated On: 

Friday, September 25, 2020

Mangi

Default Module: 
serial
Other Modules Available: 

parallel, serial, 5.0_serial, 4.4_parallel, 4.4_serial, 5.0_ompi, 5.0_mpich

Last Updated On: 

Friday, September 25, 2020

Mangi v100

Default Module: 

serial
Other Modules Available: 

parallel, serial, 5.0_serial, 4.4_parallel, 4.4_serial, 5.0_ompi, 5.0_mpich

Last Updated On: 

Friday, September 25, 2020

NICE

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

Friday, September 25, 2020

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

Q-Chem is a comprehensive ab initio quantum chemistry package. Its capabilities range from the highest performance DFT/HF calculations to high level post-HF correlation methods.

The QChem module is available on the Itasca and Cascade clusters.

 

Software Documentation

Software Documentation Tabs