molara.Structure.basisset

Module for the Basisset class.

Functions

calculate_normalization_contracted_gtos(ijk, ...)	Normalize the contracted gaussians.
calculate_normalization_primitive_gtos(ijk, ...)	Normalize the primitive gaussians.
generate_ijks(shell)	Generate the ijk values for the shells.

Classes

Basisset([basis_type])	Class for either a STO or GTO basisset for each atom in the same order as in molecule.
Orbital(ijk, exponents, coefficients, position)	Class to store either an STO or GTO.