Package for representation and manipulation of Atoms in Cartesian space and computation of properties that are dependant on nuclei position only.
- Atom basic
struct - XYZ file parsing
- XYZ ⇔ ZMAT conversion
- XYZ translation
- XYZ rotation
- Nuclear repulsion
- Nuclear dipole
- Center of Mass
- Principal inertial moments and axis
- Rotational constants
- Rotational energy
- Point group symmetry