OpenThermo

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

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

GNU General Public License version 3.0 (GPLv3)

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Science/Research, Education, End Users/Desktop

Console/Terminal, Command-line

2008-05-21

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