NWChem User Documentation¶

Overview¶

System Description¶

Quantum Mechanical Methods¶

Quantum Molecular Dynamics¶

Molecular Mechanics¶

Hybrid Approaches¶

Potential Energy Surface Analysis¶

Electronic Structure Analysis¶

Other Capabilities¶

Examples¶

• Supplementary Information

• Compiling NWChem

Developer¶

Benchmarks¶

Containers¶

FAQ¶

Known Bugs¶

Citation¶