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
