Workshop: Introduction to NWChem
- 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
Required software and resources
- Or use Newton cluster mol_model_course environment.
Take a simple molecule (no more than 10 atoms):
- Optimize geometry and get its energy using restricted Hartree-Fock method
- Try different basis sets (consult NWChem manual), make a plot of HF energy vs different basis sets.
- Consult with the seminar protocol/recording
- Ask questions in Slack