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OpenThermo is a program package for statistical thermodynamics computations beyond rigid rotor harmonic oscillator approximation (RRHOA), with taking into account internal rotations and vibration anharmonicity.
Such calculations often require individual approach for every molecule, and their difficulty rapidly increase with taking more factors into consideration. OpenThermo provides the user with the set of tools for processing different molecular data to the thermodynamic functions. In contrast to statistical subprograms integrated to QC packages, OpenThermo is designed to make the calculation transparent to user and give maximum control under the choice of used theories and approximations. OpenThermo is the first program package intended solely for statistical thermodynamics computations, available for public.
Starting from the version 1.0 Beta 1 package uses new XML-based format of input files. It became more user-friendly and requires input of less data amount than in previous versions, providing reasonable default values for some parameters.
Features
- 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;
- automatic 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.
Limitations
OpenThermo was written with large non-linear molecules in mind, so it lacks some useful features related to mono-,diatomic and linear molecules:
- OpenThermo cannot work with monoatomic gases
- OpenThermo cannot calculate partition function with interaction of rotations and vibrations
Moreover,
- OpenThermo has no capabilities for treatment of condensed states
Unfortunately, this fields lay outside sphere of my scientific interests. If you are researcher and you are interested in such functionality, you can join the project and help with their implementation.
Documentation
Source Code Access
svn co https://openthermo.svn.sourceforge.net/svnroot/openthermo/openthermo openthermo
Contacts
Feel free to ask any questions related to OpenThermo on mailing list
openthermo-users@lists.sourceforge.net