Hi, I'm not an expert in as well, but I think there is a typo. It should be in use together with ROKS. I don't know if this features work correctly, but according to the input reference, you will have to specify as well: &SIC ORBITAL_SET ALL &END If you want to use SIC together with LSD. As Fawzi said the default settings will work in combination with ROKS. Flo