free chemist
of the hour:
Reinhard Maurer
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OS: Linux, Windows
License: Freeware, GPL
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.
Current OpenThermo 1.0 Beta 1 Capabilities
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.
http://sourceforge.net/apps/mediawiki/openthermo/index.php?title=Main_Page
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