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tqchem 0.1.2 documentation
tqchem 0.1.2 documentation

Contents:

  • Examples
    • Conformer’s coordinate screening
    • Conformer Search
    • Create a vmd movie from .xyz file
    • One- and Two-Dimensional Scans of Potential Energy
    • Simulate IR spectrum
  • API Reference
    • tqchem
      • tqchem.__main__
      • tqchem.batframe
      • tqchem.chem
      • tqchem.exceptions
      • tqchem.functional_groups
      • tqchem.internal_coordinates
      • tqchem.molgraph
      • tqchem.puckering
      • tqchem.pyarmor_runtime_006359
      • tqchem.spectra
      • tqchem.ttconf
        • tqchem.ttconf.conformer_results
        • tqchem.ttconf.crest_wrapper
        • tqchem.ttconf.electronic_structure_interfaces
        • tqchem.ttconf.factory
        • tqchem.ttconf.ttconf
      • tqchem.ttopt
        • tqchem.ttopt.maxvol
        • tqchem.ttopt.ttopt
      • tqchem.viewer
      • tqchem.xtb_api
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tqchem.ttconf¶

Submodules¶

  • tqchem.ttconf.conformer_results
  • tqchem.ttconf.crest_wrapper
  • tqchem.ttconf.electronic_structure_interfaces
  • tqchem.ttconf.factory
  • tqchem.ttconf.ttconf
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tqchem.spectra
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    • Submodules