Can wavefunctions derived from calculations using typical Kohn-Sham DFT (KS-DFT) methods be used?
Yes, but be aware that the Virial-Based or IQA atomic electronic energy is not as well defined for typical KS-DFT methods as it is for traditional ab initio methods such as Hartree-Fock, MP2, CI, etc. One reason is because the total electronic kinetic energy T is not as well-defined for Kohn-Sham DFT methods, the correlaton contribution Tc being implicitly included in the exchange-correlation energy Exc. In principle, Tc can be extracted from Exc, but to do so requires the functional form of Exc corresponding to the KS-DFT method used, and this information is not available in wavefunction files.
