Next: Transformation of multi-dimensional potential
Up: New features of MOLPRO2015.1
Previous: Vibrational multi-reference methods: VMCSCF,
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)].