A error about:tddft diagon: A-B is not positive-definite; try TDA


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Hi Hugh,

It could also be that you are not at the true ground state. If you use the CIS which is also called the Tamm-Dancoff approximation, the B matrix is set to 0. But you might notice negative excitation energies because the A-B condition is no longer present. I suggest you carefully examine your ground state calculation.

Best regards,
-Niri

niri.govind@pnl.gov