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Atomic Reference Data for Electronic Structure Calculations, Calcium

Calcium

Key to notation
20 Ca [Ar] 4s2
EnergyLDALSDRLDAScRLDA
Etot =-675.742283-675.742283-678.279346-678.274863
Ekin =674.657334674.657334682.333976681.609187
Ecoul =285.206130285.206130286.211793286.138343
Eenuc =-1601.463209-1601.463209-1612.948417-1612.158072
Exc =-34.142538-34.142538-33.876698-33.864321
1s-143.935181-143.935181
-143.935181
-144.401277-144.422265
2s-15.046905-15.046905
-15.046905
-15.158072-15.160856
2p-12.285376-12.285376
-12.285376
-12.375249
-12.240515
-12.288201
3s-1.706331-1.706331
-1.706331
-1.719212-1.719414
3p-1.030572-1.030572
-1.030572
-1.038068
-1.023799
-1.028676
4s-0.141411-0.141411
-0.141411
-0.141884-0.141890
20 Ca+ [Ar] 4s1
EnergyLDALSDRLDAScRLDA
Etot =-675.505938-675.514035-678.042186-678.037702
Ekin =674.436293674.447544682.110506681.386551
Ecoul =280.241718280.278826281.231120281.157598
Eenuc =-1596.202334-1596.248611-1607.668472-1606.878876
Exc =-33.981615-33.991795-33.715340-33.702976
1s-144.195299-144.193738
-144.192355
-144.662307-144.683280
2s-15.305897-15.304453
-15.303067
-15.417917-15.420705
2p-12.544451-12.542953
-12.541647
-12.635172
-12.500429
-12.548122
3s-1.961510-1.961442
-1.957871
-1.975247-1.975458
3p-1.284531-1.285048
-1.280251
-1.292889
-1.278538
-1.283452
4s-0.335571-0.347687
-0.314890
-0.336754-0.336768

 

Created October 15, 2015, Updated April 14, 2017