Hi,
working with an open-shell C(S) symmetric system, I would like to plot the total (alpha+beta) density of the a' and a'' irriducible representations in the xz-plane separately. From the manual it seems I've to uste TM-5.10, and put some lines into the control file.
It is unclear what lines... what I've understood so far is something like :
$pointval geo=plane
grid1 vector 1 0 0 range -10,10 points 501
grid2 vector 0 0 1 range -10,10 points 501
origin 0 0 0
however, I think this way I get the total (a'+a'') density into the td.plt file. Should I modify the first line something like:
$pointval geo=plane mo 1a' 2a' ... up to the last occupied a' MO
to get the total a' (alpha-beta) density ? Smells wrong to me, but this is the best guess I can imagine.
TIA
Luigi