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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry