STF3 is the program for calculations of standard thermodynamic functions of the substances composed from polyatomic molecules. The algorithm of the program is based on approximative methods, namely harmonic oscillator and rigid rotator aproximations. The inclusion of higher approximations, including anaharmonicty, non-rigidity and rotational-vibrational coupling is formally possible, however conditional on the knowledge of the further, usually unavailble data (in the current version it does not work properly). As the input data serve electronic energy levels, harmonic/fundamental frequencies, rotational contstants or equilibrium geometries. Point group of the molecules or symmetry type of the top are also required. The code of the program was written in C language. The executable was generated by gcc compiler under linux.
The program is available upon the request. Please, contact O. Živný for details.
Acknowledgement:
The product contains the results of research work funded by Project 102/06/1337 of the Grant Agency of the Czech Republic.
