Welcome to ChemOpt’s documentation!

• Installation
• Documentation
  • Optimiser
    • In non-redundant internal coordinates (Zmatrix)
      • optimise
      • is_converged
      • get_next_step
  • Interfaces for electronic structure calculation
    • Generic Interface
      • calculate
    • Molpro Interface
      • calculate
      • generate_input_file
      • parse_output