Electric Field Gradient tab

[dch0ph]

MRD0005601v1.zip

A few issues here:

1. The quadrupole coupling for H nuclei is appearing as 0.00 kHz, but you can't see ellipsoids. My guess is that the ellipsoid is showing V (EFG tensor, any atom) but the label is showing CQ for a given isotope, which defaults to H (spin 1/2 so CQ is zero). The "reverse" problem occurs for Cl (green), where the CQ is large (presumably due to a large quadrupole moment) but V must be sufficiently small that the ellipsoid doesn't appear. I think it would be useful to have a "stick" mode of display, which doesn't attempt to show atoms to "scale" (which hides the ellipsoid). It would make most sense to display a "CQ" ellipsoid.

2. Showing numerical values to 2 d.p. creates a lot of clutter. I would show 3 d.p. if CQ >= 1 MHz (e.g. 2.345 MHz) or if 1 d.p. if CQ < 1 MHz (234.5 kHz). Having a neat format tailored to quantity displayed would look more professional. It doesn't make sense to display kHz in both label on the panel.

3. I've no idea what "Anisotropy (au)" is!

4. It's a bit weird for the atoms to change colour when using "color scale". The molecules are then hard to "read". It might be better to tie this to the label. Not least because you can the use "color scale" with other properties. At the moment the "Use color scale" on different panels conflict.