Can I use tabulated values of potential/dipole/wave functions instead of (built-in or self-written) model function?
Yes, in that case you should use the functions pot_interp.m or dip_interp.m or wav_interp.m which perform an interpolation of tabulated potential functions, dipole moment functions, or initial wave functions, respectively, using Matlab’s interpolation routines in any number of dimensions, e. g., various interpolation techniques, such as spline polynomials. Examples in the section ‘Molecular Vibrations’ in the ‘Demos’ may serve as examples for the use of this routine. Note that the functions pot_interp.m, dip_interp.m, and wav_interp.m also provide convenient unit conversions for the tabulated of coordinates and energies/dipoles for cases where the values are not given in atomic units. Matlab is, however, very picky regarding the format for multidimensional problems, see the documentation on input files containing tabulated values.
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