In this article, the potential occurrence of fragment charge transfer in CDFTCI is discussed, a situation that can lead to unreliable computational results. The article provides a reference standard ( this information exists in the output of a CDFT-CI calculation: it is encoded in the difference density matrix between states |D⟩ and |A⟩ ) Despite having installed version 6.0.2, I am encountering the issue that, even after increasing the output verbosity, the difference density matrix between states |D⟩ and |A⟩ does not appear. Could you please advise on how to obtain this parameter in this version?
Looking at the paper (which says it was coded in a locally-modified version of Q-Chem 4.3) and the manual (which mentions nothing, and the CDFT code has not been updated in years, to the best of my knowledge), it seems likely this feature was never implemented. You may be able to obtain similar information from looking at atomic charges.