Basis

Collection of gauxc.Shell entries representing a Gaussian basis.

Constructor

Basis(shells=[])

Parameters

• shells (list[Shell], optional) — list of basis shells.

Properties

• nao — total number of basis functions (AOs).

• ncart — total number of Cartesian functions.

• max_l — maximum angular momentum.

• norms — normalization factors for spherical functions.

List behavior

• Supports len(basis), indexing and iteration.

Example

shells = [s_shell, p_shell, d_shell]
basis = gxc.Basis(shells)
print(f"Total AOs: {basis.nao}")
print(f"Max L: {basis.max_l}")