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].