| 概 要 |
This program aims at simulating Raman and Infrared spectra of, and calculating equilibrium Structure and free Energies of polyatomic molecules in terms of an empirical potential model supplemented with effective atomic charges and charge fluxes, Raman intensity parameters and half band width parameters. The normal frequencies are calculated for for use in the spectral simulation and the free energy calculation. The least‐squares refinement can be performed for the Morse parameters a20 and the GVFF‐type force constants optionally. |