Excitation energies in density functional theory: comparison of several methods for the H 2O, N 2, CO and C 2H 4 molecules
Abstract
Several density functional methods were applied to calculate the first and higher vertical excitation energies of the H 2O molecule and the first vertical excitation energies of N 2, CO and C 2H 4 using ground-state local and non-local potentials. From the results we can state that none of these methods leads to better values than Slater's transition state method provided that ground-state exchange-correlation potentials are applied.
- Publication:
-
Chemical Physics Letters
- Pub Date:
- November 1998
- DOI:
- 10.1016/S0009-2614(98)01075-6
- Bibcode:
- 1998CPL...296..489A