Spin-multiplet energies from time-dependent density functional theory

0020-7608

Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Wiley InterScience Backfile Collection 1832-2000

Chemistry and Pharmacology

Starting from a formally exact density-functional representation of the frequency-dependent linear density response and exploiting the fact that the latter has poles at the true excitation energies, we develop a density-functional method for the calculation of excitation energies. Simple additive corrections to the Kohn-Sham single-particle transition energies are derived whose actual computation only requires the ordinary static Kohn-Sham orbitals and the corresponding eigenvalues. Numerical results are presented for spin-singlet and triplet energies. © 1996 John Wiley & Sons, Inc.

4 Tab.

Electronic Resource