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Atomic Reference Data for Electronic Structure Calculations, Helium

Helium

Key to notation
2 He 1s2
EnergyLDALSDRLDAScRLDA
Etot =-2.834836-2.834836-2.834785-2.834785
Ekin =2.7679222.7679222.7677732.767751
Ecoul =1.9961201.9961201.9960361.996030
Eenuc =-6.625564-6.625564-6.625496-6.625471
Exc =-0.973314-0.973314-0.973098-0.973096
1s-0.570425-0.570425
-0.570425
-0.570345-0.570348
2 He+ 1s1
EnergyLDALSDRLDAScRLDA
Etot =-1.861237-1.941703-1.861262-1.861262
Ekin =1.8287371.9237801.8288121.828807
Ecoul =0.5922680.6094610.5922770.592276
Eenuc =-3.823853-3.922578-3.824024-3.824018
Exc =-0.458389-0.552365-0.458328-0.458327
1s-1.410933-1.510389
-1.051640
-1.410882-1.410882

 

Created October 15, 2015, Updated April 14, 2017