When I look at excited states with Rydberg character, I need to use much smaller isovalue, to see the real shape of the orbital. It works, but if orbitals are too diffuse, I start to see holes due to finite size of the visualization box. Is there any way to increase the box size to get rid of these holes?
Here is an answer from Andrew Gilbert: “If you have loaded a FChk file, then there should be a ‘MO Surfaces’ item in the Model View (this is what you normally double click to plot an orbital). If you right-click on this item, a context menu appears with the settings for the bounding box. If you edit these before plotting the orbital then it will be evaluated in the larger ‘cube’ and you should be able to avoid the clipping.”
I tested it and it works!
1 Like