OpenThermo Allows you to calculate statistical thermodynamics computations beyond rigid rotor - harmonic oscillator approximation.
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computation thermodynamics computation approximate oscilation calculate oscilation thermodynamics approximate

OpenThermo Description

Allows you to calculate statistical thermodynamics computations beyond rigid rotor - harmonic oscillator approximation. OpenThermo is a program package for statistical thermodynamics computations beyond rigid rotor - harmonic oscillator (RRHO) approximation. Such calculations made in conventional "barehanded" way require individual approach for every molecule, and their difficulty rapidly increase with taking more factors into consideration.Modern quantum chemistry packages allow to calculate thermodynamic functions using computed frequencies, usually in RRHO model. However, making changes to partition function is often impossible. Moreover, sometimes it's difficult to understand, what approximations are used in such programs and how to interpret obtained values. Authors of these packages usually consider evaluation of thermodynamic properties as additional feature, staying behind quantum chemistry. There was no program package dedicated to statistical thermodynamics itself available for public, neither open source, nor commercial. OpenThermo is the first one designed to do all that. Here are some key features of "OpenThermo": · Evaluation of heat capacities CV(T) and Cp(T), entropy S0(T), energy U0(T)-U0(0), enthalpy H0(T)-H0(0), free energy F0(T)-F0(0), free enthalpy G0(T)-G0(0) and zero-point vibrational energy (ZPVE) from molecular geometry, list of vibrational frequencies and description of internal rotations. · Treatment of rotations as free or hindered in quantum or classic approaches. · Automatical symmetry analysis for molecule and internal rotors. · Automatic Fourier interpolation of discreetly defined potential bariers. · Calculations with anharmonic correction (require anharmonic (experimental or scaled) vibrational frequencies). · Verbose log file makes thermodynamic calculation more transparent to user.

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