Welcome to pymopac’s documentation!

Contents:

• Summary
  • Dependencies
  • Installation
  • Usage
  • Parsers
  • API
  • Tests
  • Roadmap
• pymopac
  • MopacInput
  • MopacOutput
  • get_mopac()
• API Module
  • MopacProperties
  • MopacState
  • MopacSystem
  • MozymeState
  • calculate_frequencies()
  • calculate_mozyme_frequencies()
  • calculate_mozyme_scf()
  • calculate_scf()
  • mol_to_system()
  • optimize_geometry()
  • optimize_mozyme_geometry()
  • run_from_file()
  • system_to_mol()

Indices and tables

• Index

• Module Index

• Search Page