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Transformation of multi-dimensional potential energy surfaces: PESTRANS

Multi-dimensional potential energy surfaces spanned in terms of normal coordinates - as computed with the SURF program - can now be rotated or transformed into an arbitrary set of normal coordinates. This allows for the efficient calculation of Franck-Condon factors or the calculation of vibrational spectra of isotopologues from just one potential energy surface [P. Meier, D. Oschetzki, R. Berger and G. Rauhut, J. Chem. Phys. 140, 184111 (2014)].



molpro@molpro.net 2017-09-24