Abstract
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.
Original language | English (US) |
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Pages (from-to) | 6468-6481 |
Number of pages | 14 |
Journal | Journal of Chemical Physics |
Volume | 116 |
Issue number | 15 |
DOIs | |
State | Published - Apr 15 2002 |
Externally published | Yes |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry