Several density functional methods were applied to calculate the first and higher vertical excitation energies of the H2O molecule and the first vertical excitation energies of N2, CO and C2H4 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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry