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Next: 53.1 Polynomial representations (POLY) Up: Users Manual Previous: 52.13 Standard Problems   Contents   Index   PDF


Once a potential energy surface (PES) has been generated by the SURF program, it can be transformed to different representations. The first possibility is a representation by polynomials, i.e. the POLY program. The representation by grid points may be altered by the VGRID program, which includes a grid to grid transformation. Finally the PESTRANS program offers a transformation of the PES for vibrational structure calculations of isotopologues or Franck-Condon factors.

Subsections 2017-09-24