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. 2024 Nov 15;14(49):36538–36545. doi: 10.1039/d4ra06674j

Electron configurations and radius cutoffs for PAW pseudopotentials of each element.

Element Electron configuration Radius cutoff (bohr)
Boron (B) [He] 2s2 2p1 1.70
Nitrogen (N) [He] 2s2 2p3 1.20
Oxygen (O) [He] 2s2 2p4 1.41
Carbon (C) [He] 2s2 2p2 1.51
Phosphorus (P) [Ne] 3s2 3p3 1.91
Silicon (Si) [Ne] 3s2 3p2 1.91