################################################################################ # # All-electron (full nuclear potential) definitions in the GTH-format: # # Element symbol Name of the potential Alias names # n_elec(s) n_elec(p) n_elec(d) ... # r_loc 0 # # n_elec : Number of electrons for each angular momentum quantum number # (electronic configuration -> s p d ...) # r_loc : Radius for the local part defined by the Gaussian function # exponent alpha_erf # ################################################################################ # H ALLELECTRON ALL 1 0 0 0.20000000 0 # He ALLELECTRON ALL 2 0 0 0.20000000 0 # Li ALLELECTRON ALL 3 0 0 0.40000000 0 # Be ALLELECTRON ALL 4 0 0 0.32500000 0 # B ALLELECTRON ALL 4 1 0 0.43392956 0 # C ALLELECTRON ALL 4 2 0 0.34883045 0 # N ALLELECTRON ALL 4 3 0 0.28917923 0 # O ALLELECTRON ALL 4 4 0 0.24762086 0 # F ALLELECTRON ALL 4 5 0 0.21852465 0 # Ne ALLELECTRON ALL 4 6 0 0.19000000 0 # Na ALLELECTRON ALL 5 6 0 0.24631780 0 # Mg ALLELECTRON ALL 6 6 0 0.21094954 0 # Al ALLELECTRON ALL 6 7 0 0.45000000 0 # Si ALLELECTRON ALL 6 8 0 0.44000000 0 # P ALLELECTRON ALL 6 9 0 0.43000000 0 # S ALLELECTRON ALL 6 10 0 0.42000000 0 # Cl ALLELECTRON ALL 6 11 0 0.41000000 0 # Ar ALLELECTRON ALL 6 12 0 0.40000000 0 # K ALLELECTRON ALL 7 12 0 0.40000000 0 # Ca ALLELECTRON ALL 8 12 0 0.39000000 0 # Sc ALLELECTRON ALL 8 12 1 0.38500000 0 # Ti ALLELECTRON ALL 8 12 2 0.3800000 0 # V ALLELECTRON ALL 8 12 3 0.37500000 0 # Cr ALLELECTRON ALL 8 12 4 0.37000000 0 # Mn ALLELECTRON ALL 8 12 5 0.36500000 0 # Fe ALLELECTRON ALL 8 12 6 0.36000000 0 # Co ALLELECTRON ALL 8 12 7 0.35500000 0 # Ni ALLELECTRON ALL 8 12 8 0.35000000 0 # Cu ALLELECTRON ALL 8 12 9 0.53000000 0 # Zn ALLELECTRON ALL 8 12 10 0.34000000 0 # Ga ALLELECTRON ALL 8 13 10 0.49000000 0 # Ge ALLELECTRON ALL 8 14 10 0.54000000 0 # As ALLELECTRON ALL 8 15 10 0.52000000 0 # Se ALLELECTRON ALL 8 16 10 0.51000000 0 # Br ALLELECTRON ALL 8 17 10 0.50000000 0 # Kr ALLELECTRON ALL 8 18 10 0.50000000 0 # I ALLELECTRON ALL 10 23 20 0.50000000 0 #