PopulationProperty

The result type associated with property calculations including properties=["population"].

Fields

populations

Localized electron populations for each atom in a vector of size (n).

• Type: Array[float]

charges

Localized charges for each atom in a vector of size (n).

• Type: Array[float]

bond_orders

Localized bond orders for all pairs of atoms in a matrix of size (n, n).

• Type: Array[float]