 |
 |
 |
Atomic Reference Data
for Electronic Structure Calculations |
Helium
Key to notation | HTML table
2 He 1s2
LDA LSD RLDA ScRLDA
Etot = -2.834836 -2.834836 -2.834785 -2.834785
Ekin = 2.767922 2.767922 2.767773 2.767751
Ecoul = 1.996120 1.996120 1.996036 1.996030
Eenuc = -6.625564 -6.625564 -6.625496 -6.625471
Exc = -0.973314 -0.973314 -0.973098 -0.973096
1s -0.570425 -0.570425 -0.570345 -0.570348
-0.570425
2 He+ 1s1
LDA LSD RLDA ScRLDA
Etot = -1.861237 -1.941703 -1.861262 -1.861262
Ekin = 1.828737 1.923780 1.828812 1.828807
Ecoul = 0.592268 0.609461 0.592277 0.592276
Eenuc = -3.823853 -3.922578 -3.824024 -3.824018
Exc = -0.458389 -0.552365 -0.458328 -0.458327
1s -1.410933 -1.510389 -1.410882 -1.410882
-1.051640