Nn. Matsuzawa et al., Time-dependent density functional theory calculations of photoabsorption spectra in the vacuum ultraviolet region, J PHYS CH A, 105(20), 2001, pp. 4953-4962
The results of time-dependent density functional theory (TD-DFT) calculatio
ns of the transition energies and oscillator strengths of the excited state
s of formaldehyde, benzene, ethylene, and:methane are reported. The local D
FT (LDFT) transition energies tend to be smaller than experimental values b
y 0.1-1.3 eV. Inclusion of nonlocal (NLDFT) (gradient corrected) effects ma
de the calculated energies larger than the LDFT values and thus made the en
ergies closer to the experimental values for formaldehyde, ethylene, and me
thane. For benzene, no significant change in the calculated transition ener
gies due to the addition of nonlocal effects was observed. The TD-DFT oscil
lator strengths are much better than those found at the configuration inter
action singles (CIS) level. The agreement between the calculated TD-DFT val
ues and the experimental values for the oscillator strengths is quite good,
at least semiquantitative at both the LDFT and NLDFT levels.