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Atomic Reference Data for Electronic Structure Calculations, Lithium

Lithium

Key to notation
3 Li [He] 2s1
Energy LDA LSD RLDA ScRLDA
Etot = -7.335195 -7.343957 -7.335231 -7.335231
Ekin = 7.237484 7.249892 7.237592 7.237481
Ecoul = 3.990755 4.009258 3.990730 3.990704
Eenuc = -16.911041 -16.937918 -16.911917 -16.911792
Exc = -1.652393 -1.665189 -1.651635 -1.651624
1s -1.878564 -1.874926
-1.867175
-1.878216 -1.878227
2s -0.105540 -0.116305
-0.076855
-0.105540 -0.105541
3 Li+ 1s2
Energy LDA LSD RLDA ScRLDA
Etot = -7.142818 -7.142818 -7.142850 -7.142850
Ekin = 7.056785 7.056785 7.056882 7.056788
Ecoul = 3.243781 3.243781 3.243734 3.243717
Eenuc = -15.912805 -15.912805 -15.913639 -15.913535
Exc = -1.530579 -1.530579 -1.529827 -1.529819
1s -2.190276 -2.190276
-2.190276
-2.189943 -2.189950

 

Created October 15, 2015, Updated April 4, 2018