Chemistry Reference
In-Depth Information
Figure 7
Four orbitals involved in the first two
1
B
3
u
transitions (contour value
07 a.u.).
Starting from the bottom, the orbitals shown are the 2
b
1
u
,1
a
u
,2
b
2
g
,and2
b
3
g
orbitals,
respectively. The PBE functional and an aug-TZVP basis set were used to derive these
orbitals.
0
:
other complications. Most importantly, we have essentially exact ground-state
KS potentials from Umrigar and co-workers
156,237
for the He, Be, and Ne
atoms, allowing us to dissect the sources of error in TDDFT calculations.
Quantum Defect
The KS orbital energy level diagram of the helium atom is shown in
Figure 8. The zero is set at the onset of the continuum and is marked with a
