Page 93 - 71 the abc of dft_opt

24.6. STRONG FIELDS 185 186 CHAPTER 24. PERFORMANCE

Table 24.1: Singlet/triplet excitation energies in the helium and beryllium atoms, calculated from the exact Kohn-Sham
potential by using approximate xc kernels (in millihartrees), and using the lowest 34 unoccupied orbitals of s and p symmetry
for He, and the lowest 38 unoccupied orbitals of s, p, and d symmetry for Be. Exact values from Ref. [?] for He and from
Ref. [?] for Be.
Singlet/triplet shifts
ALDA X SIC hybrid exact
ω KS
Transitions from the 1s state in He atom
2s 746.0 22/-11 20/-25 19/-16 14/-19 12/-18
3s 839.2 6.9/-2.4 5.8/-4.9 5.6/-3.6 5.1/-4.6 3.3/-4.2
4s 868.8 3.1/-0.9 2.5/-1.7 2.4/-1.3 2.4/-2.0 1.3/-1.6
5s 881.9 1.6/-0.4 1.3/-0.8 1.3/-0.6 1.3/-1.0 0.6/-0.8
6s 888.8 1.0/-0.3 0.8/-0.5 0.7/-0.4 0.8/-0.7 0.4/-0.5
2p 777.2 -0.8/-7.4 7.2/-8.4 6.1/ 0.2 2.7/-3.4 2.7/-6.6
3p 847.6 0.7/-1.9 2.5/-2.3 2.2/-0.5 1.4/-1.3 1.0/-2.0
4p 872.2 0.4/-0.7 1.1/-0.9 1.0/-0.2 0.6/-0.5 0.5/-0.8
5p 883.6 0.2/-0.4 0.6/-0.5 0.5/-0.1 0.4/-0.3 0.2/-0.4
6p 889.8 0.1/-0.3 0.3/-0.3 0.3/-0.1 0.2/-0.2 0.1/-0.3
err 57 32 31 29 12 -
Transitions from the 2s state in Be atom
3s 244.4 7.1/-5.7 10.9/-10.6 10.3/-1.4 6.6/-4.6 4.7/-7.1
4s 295.9 2.5/-1.6 3.6/-2.5 3.5/-0.6 2.6/-1.6 1.4/-2.0
5s 315.3 1.1/-0.7 1.7/-1.0 1.6/-0.3 1.2/-0.7 0.6/-0.9
6s 324.7 0.6/-0.4 0.9/-0.5 0.9/-0.2 0.7/-0.4 0.3/-0.5
2p 132.7 56/-42 55/-133 53/-53 10/-88 61/-32
3p 269.4 2.0/-4.3 6.4/-4.2 5.6/ 1.1 4.2/-2.8 4.8/-1.5
4p 304.6 0.3/-1.4 2.1/-1.2 1.9/ 0.3 1.3/-0.8 1.7/-4.1
5p 319.3 0.1/-0.6 1.0/-0.5 0.9/ 0.1 0.6/-0.2 0.2/ 0.0
6p 326.9 0.0/-0.4 0.5/-0.3 0.4/ 0.0 0.3/-0.2 0.1/-0.1
3d 283.3 -5.4/-2.8 1.8/-2.0 0.9/ 3.2 -1.4/ 1.2 10.3/-0.6
4d 309.8 -1.4/-1.1 0.8/-0.9 0.5/ 0.9 -0.2/ 0.6 3.6/-0.2
err 138 56 144 73 136 -
err’ 45 41 37 44 29 -