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OpenThermo

beta

Statistical thermodynamics package

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Download openthermo-1.0.0b1.tar.gz
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Description

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

OpenThermo Web Site

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

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Additional Project Details

Intended Audience

Education, End Users/Desktop, Science/Research

User Interface

Command-line, Console/Terminal

Programming Language

C++

Registered

2008-05-21
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