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Hristina R. Zhekova, Michael Seth and Tom Ziegler A perspective on the relative merits of time-dependent and time-independent density functional theory in studies of the electron spectra due to transition metal complexes. An illustration through applications to copper tetrachloride and plastocyanin International Journal of Quantum Chemistry 114

Article first published online: 6 FEB 2014 | DOI: 10.1002/qua.24624

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ΔDFT and ΔSCF-DFT represent two established, single Slater-determinant methods for the calculation of excited-state properties. The alternative approach, time-dependent DFT (TDDFT), is based instead on linear response theory. inline image and plastocyanin are used here as model systems to compare these three methods and five functionals (both local and nonlocal). Some well-known deficiencies observed in TDDFT are explained on the basis of lacking orbital relaxation and two-electron terms not considered in adiabatic TDDFT.

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