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PROPERTIES

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    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].