Dear @Lukas-jd,
As you saw, the option you've been using to compute Compton profiles (CPs) does not work with f-type orbitals.
Luckily, there is an alternative option in PROPERTIES that allows to compute CPs with f-type orbitals. It is the BIDIERD option (see Manual) that computes first the directional B(r) function and then Fourier transforms it into the corresponding CP.
A possible syntax is like this:
BIDIERD
1 30000 0.001 0 1
PROF
60 0.1
DIR
1 0 0
END
END
The numbers below the DIR keyword define the direction. In this case it is [100].
