Time-dependent density functional theory employing optimized effective potentials

Time-dependent density functional calculations for vertical excitation energies of atoms and polyatomic molecules were performed. The formalisms and initial implementation of the linear-combination-of-atomic-orbital (LACO) time-dependent optimized effective potentials (TDOEP) method within the adiabatic approximation were reported. A LACO OEP algorithm was devised for molecules suitable for a time-dependent linear response treatment. The algorithm was found to provide OEP's with correct asymptotic behavior throughout the space and well balanced spectra of virtual and occupied orbital energies.