Welcome to ChemOpt’s documentation!¶

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

ChemOpt

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