A TDDFT Approach for Calculating Frequency Dependent Polarizabilities and Excitation Energies with N

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  Time dependent density functional theory(TDDFT)is a useful tool to calculate molecular properties with reasonable computational costs comparing to wave function based ab initio approaches.A linear scaling TDDFT is desired for applications with very large systems.The couple perturbed Hartree-Fock(HF)[1] and TDDFT[2] approach has been reformulated based on non-orthogonal localized molecular orbitals(NOLMOs)[3] to calculate molecular frequency dependent polarizablities.
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