To use a spin-orbit operator found in literature within columbus, columbus+heffso, nwchem packages, one should pre-multiply it by the folowing factor: s o u r c e subshell Pacios, Teichteil Dolg, Christiansen et al. Kuchle, et al. et al. (shape-consistent)*) (energy-adjusted)**) p 2 2 2/3 d 1 1 2/5 f 2/3 2/3 2/7 l 2/l 2/l 2/(2l+1) *) http://www.clarkson.edu/~pac/reps.html; one can also find there SO operators renormalised for columbus **) http://www.theochem.uni-stuttgart.de/