In the spectrum viewer for vibrational calculations, the default range for plotting frequencies is sometimes too small. Values above 4000 cm-1 are typically neglected (see ticket #58 ). While this issue might be a mere annoyance, it becomes more of a problem when convoluting the spectrum with an artificial lineshape. In this latter case, the lineshape is only applied to transitions that appear in the displayed window. If the user first applies a lineshape and then readjusts the frequency axis, transitions that were out of range (but otherwise viewable with impulses) do not get convoluted; they simply disappear. I think the lineshape routine just needs to extend over a larger default range (say, 0-5000 cm-1?) in order to capture these high-frequency transitions.
In the spectrum viewer for vibrational calculations, the default range for plotting frequencies is sometimes too small. Values above 4000 cm-1 are typically neglected (see ticket #58 ). While this issue might be a mere annoyance, it becomes more of a problem when convoluting the spectrum with an artificial lineshape. In this latter case, the lineshape is only applied to transitions that appear in the displayed window. If the user first applies a lineshape and then readjusts the frequency axis, transitions that were out of range (but otherwise viewable with impulses) do not get convoluted; they simply disappear. I think the lineshape routine just needs to extend over a larger default range (say, 0-5000 cm-1?) in order to capture these high-frequency transitions.