mol_model_course_2022

Workshop: Introduction to NWChem

Description

Jupyter notebooks

Required software and resources

Learning resources

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