mm_2024

Workshop: Introduction to NWChem

Description

• We will outline basic methods of working with NWChem programm
• Duration: 45 minutes
• Objectives: be able to
  • Understand how to run NWChem
  • Perform Hartree-Fock or DFT calculations
  • Analyze system energy, optimize geometry

Jupyter notebooks

• nwchem.ipynb.

Required software and resources

• NWChem
• Or use Newton cluster mol_model_course environment.

Learning resources

• NWChem manual

Assignments

Take a simple molecule (no more than 10 atoms):

1. Optimize geometry and get its energy using restricted Hartree-Fock method
2. Try different basis sets (consult NWChem manual), make a plot of HF energy vs different basis sets.

Troubleshooting

• Consult with the seminar protocol/recording
• Ask questions in Slack