Numerical simulation of vibronic spectra for polyatomic molecules

Algorithms for vibrational analysis of the excited electronic states of molecules and calculations of molecular structure at electronic excitation are described. Algorithms are realized in the form of special programs. Basic data of programs are described. All initial data for this complex are formed on the basis of the molecular dynamics and quantum models. Solution algorithms of the inverse vibronic task allowing to estimate frequencies of normal modes, force fields in the raised electronic conditions and to calculate molecular geometry changes at electronic excitation are developed. The flowchart of a program complex is submitted and the numerical example is given.