Module basis 

Gaussian basis set definitions for HF-3c.

Minimal basis sets for Hartree-Fock: STO-3G contractions for s and p shells. Each primitive Gaussian has the form: $$g(\vec{r}) = N x^l y^m z^n \exp(-\alpha |\vec{r} - \vec{R}|^2)$$

Structs

BasisSet

Complete basis set for a molecular system.

Shell

A contracted Gaussian shell centered on an atom.

Enums

ShellType

Angular momentum type.

Constants

ANG_TO_BOHR

Ångström to Bohr conversion factor.

Functions

ao_to_atom_map

Map each AO index to its parent atom index.

build_sto3g_basis

Build an STO-3G basis set for the given atoms.