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Anharmonic Franck-Condon factors: FCON

A Franck-Condon program based on anharmonic vibrational wavefunctions has been implemented. Franck-Condon factors can either be computed by rotating the vibrational wavefunction or by transforming the potential energy surface in order to account for Duschinsky effects. This program, which allwos for the accurate calculation of photoelectron spectra (absorption and fluorescence) relies on the newly developed transformation program SURFTRANS [P. Meier and G. Rauhut, J. Chem. Phys. (2015)].



molpro@molpro.net 2017-09-24