qrunch.chemistry.molecule

Module with all definitions for defining a molecule.

Modules

atom	Module with definition of atom from the periodic table.
basis_sets	Module with basis sets supported in the chemistry module.
coordinates	3D-coordinates that can be used for defining positions of atoms in a molecule.
cube_file_generator	Module for generating cube files.
density_operator	Module for density operator.
molecular_configuration	Module with the definition of a molecular configuration.
molecular_electron_configuration	Configurations of electrons or pairs of electrons in a molecule.
molecular_energy_contributions	Protocols for ground state problem builders.
molecular_orbitals	Module containing classes for holding restricted and unrestricted molecular orbitals.
molecule	Module with definition of a molecule.
solvent	Module containing a solvent class used for embedding molecular configurations in solvents.
utils	Utility functions for molecules.
validation	Validation of the molecule and molecular configuration.
xyz_file_reader	Module containing logic for loading a XYZ file representing a molecule.