Dear all, I tried to plot the pi orbital of O2 molecule (spin-polarized calculation). The results seems not correct. For the O2, 3σ 4σ* 5σ 1π(perpendicular) 1π( parallel )2π* for 1π(perpendicular), denchar gives the spin up and spin down wave function, but I found that the shape of spin up and spin down orbital are not the same, they are perpendicular to each other. Also another 1π( parallel ) orbital's spin down and spin up wave function are perpendicular. How to explain it? Does anyone know about it? Another question is how to find the corresponding energy for each wave function given by denchar, from the view of chemistry? thank you very much. Regards, GaoMin
