Dear All,

I am trying to calculate the diradical character of an organic molecule. My query is that, in case if I have triplet ground state than I get two natural orbitals with occupancy 1. While if I use singlet state for natural orbital calculation then I have 2 and 0 as the occupancy of HONO and LUNO. So, how am I suppose to take nHONO and nLUNO as required for T = (nHONO-nLUNO)/2 and y = 1- (2T)/(1+T2), where y quantifies diradical character.