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

Project Samples

OpenThermo Screenshot 1

Project Activity

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Categories

Chemistry, Physics, Education

License

GNU General Public License version 3.0 (GPLv3)

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Additional Project Details

Operating Systems

Linux, BSD, Mac, Windows

Intended Audience

Science/Research, Education, End Users/Desktop

User Interface

Console/Terminal, Command-line

Programming Language

C++

Related Categories

C++ Chemistry Software, C++ Physics Software, C++ Education Software

Registered

2008-05-21
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