The DFT-ROCIS protocol was developed in ORCA to simulate K-and L-edge XA and RIXS spectra of transition metal complexes, which are particularly challenging and require efficient algorithms. However, with it has been shown to accurately predict the XA and RIXS spectra of main group element compounds , and thus can be for the fluorine K-edge spectra of SF 6 . For RIXS simulations, the DFT-ROCIS method requires defining three manifolds of orbitals, which are derived from the ground state wave function. A selected range of core orbitals, depending on the absorption edge of interested, forms the first donor space, from which single excitation generates the core-excited states, A selected range of initially doubly/singly occupied valence orbitals forms the secondary donor space, and these are involved in the single excitations to generate the valence-excited states. An acceptor space is formed by selecting a suitable number of initially singly occupied or unoccupied orbitals, into which electrons from the donor spaces are excited. In the DFT-ROCIS method, the standard practice is to use B3LYP and BHANDHLYP functionals for which the DFT-ROCIS parameters are optimized and mainly suited for computation of XA spectra of transition metal core-levels . Here, we used the B3LYP functional and furthermore employed the RIJCOSX approximation to speed up the computation.