Statistical thermodynamics package

OpenThermo
Free
Offline
sourceforge

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

Features

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