ENGINEERING CALCULATIONS OF OPTICAL-SPECTRA OF LARGE MOLECULES AND POLYMERS

The sense of the term "engineering" is discussed with respect to calculating the optical spectra of complex compounds (large molecules, polymers and molecular crystals). The conditions which have to be satisfied when choosing the most expedient strategies for developing methods of the engineering calculations at the molecular level are introduced. The relationship between the ab initio and semiempirical methods is analyzed. The features of solving inverse spectral problems, the occurrence of subjective factors in the course of the solution, and the effect of the factors on the compilation of the respective knowledge banks are discussed. The engineering calculations of IR spectra are exemplified. The ways of developing the methods for the engineering calculations of selected spectra of complex compounds are analyzed. The potential of the current theory is illustrated.