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2. Range Frame

This frame allows the user to set the range of x used for the calculation. The units are Å for most potentials and radians for torsional potentials (in which case the mass should be entered as a moment of inertia in units of amu Å2). For potentials read in from the clipboard or from a file the range set in the range frame should not exceed the range of the data points (listed in the parameters frame). The number of points used in the grid is also set in the Range Frame. This is the number of basis functions used and the dimension of the matrix which is diagonalized to obtain the eigenvalues. The number of points must be an even number.

The Range frame also includes a checkbox to force the range to be from 0 to 2p(n-1)/n, where n is the number of grid points.

This is useful for torsional potentials read in from a file or the clipboard.

Created May 18, 2016, Updated August 25, 2016