OpenThermo

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.