OpenThermo is a program package for statistical thermodynamics computations beyond rigid rotor - harmonic oscillator approximation


http://openthermo.sourceforge.net





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Features:

  • Evaluation of thermodynamic properties from molecular data
  • Treatment of rotations as free or hindered in quantum or classic approaches
  • Automatic symmetry analysis for molecule and internal rotors
  • Automatic Fourier interpolation of discreetly defined potential bariers
  • Calculations with anharmonic correction
  • Verbose log file makes thermodynamic calculation more transparent

Release Date:

2009-07-25

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Registered:

2008-05-21

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