qchem

Software Summary

Mesabi

Default Module: 

6.0

Other Modules Available: 

4.4_serial, parallel, 5.2_serial, 5.0_serial, 5.3_serial, 6.0, 6.0-gpu, 5.0_ompi, 4.4_parallel, 5.0_mpich, serial

Last Updated On: 

Thursday, March 30, 2023

Mesabi K40

Default Module: 

6.0
Other Modules Available: 

4.4_serial, parallel, 5.2_serial, 5.0_serial, 5.3_serial, 6.0, 6.0-gpu, 5.0_ompi, 4.4_parallel, 5.0_mpich, serial

Last Updated On: 

Thursday, March 30, 2023

Mangi

Default Module: 
6.0
Other Modules Available: 

4.4_serial, parallel, 5.2_serial, 5.0_serial, 5.3_serial, 6.0, 6.0-gpu, 5.0_ompi, 4.4_parallel, 5.0_mpich, serial

Last Updated On: 

Thursday, March 30, 2023

Mangi v100

Default Module: 

6.0
Other Modules Available: 

4.4_serial, parallel, 5.2_serial, 5.0_serial, 5.3_serial, 6.0, 6.0-gpu, 5.0_ompi, 4.4_parallel, 5.0_mpich, serial

Last Updated On: 

Thursday, March 30, 2023

NICE

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

Thursday, March 30, 2023

Support Level: 
Secondary Support
Software Access Level: 
Open Access
Home Page: 
Link
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