Calculation of excitation energies of open-shell molecules with spatially degenerate ground states. II. Transformed reference via intermediate configuration Kohn-Sham time dependent density functional theory oscillator strengths and magnetic circular dichroism C terms

Basis set methods for calculating dynamic polarizabilities and excitation energies via coupled Kohn–Sham equations within time-dependent density functional theory are introduced. The methods can be employed after solving the ground state Kohn–Sham equations with a fitting function approach. Successful applications of the methods to test molecules are presented. Coupled Kohn–Sham methods based on the linear response of the Kohn–Sham density matrix are derived from the standard coupled Kohn–Sham equation based on the linear response of the electron density and the relations between the two types of coupled Kohn–Sham equations are investigated. The choice of norm functions associated with basis set representations of the coupled Kohn–Sham equations is discussed and shown to be a critical point of basis set approaches to time-dependent density functional theory.

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Articles you may be interested inAn efficient method for calculating dynamical hyperpolarizabilities using real-time time-dependent density functional theory J. Chem. Phys. 138, 064104 (2013); 10.1063/1.4790583Time-dependent density-functional theory/localized density matrix method for dynamic hyperpolarizability

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