Units

All internal calculations use atomic units. Public API methods accept and return quantities in eV and eÅ. The following module-level constants from strongcoca.units convert between the two systems:

from strongcoca.units import au_to_eV, eV_to_au

Energy

strongcoca.units.au_to_eV: float = 27.211386024367243

Hartree to eV.

strongcoca.units.eV_to_au: float = 0.03674932247495664

eV to Hartree.

Length

strongcoca.units.au_to_A: float = 0.5291772105638411

Bohr radius to Å.

strongcoca.units.A_to_au: float = 1.8897261258369282

Å to Bohr radius.

Dipole moment

strongcoca.units.au_to_eA: float = 0.5291772105638411

Atomic unit of dipole moment to eÅ.

strongcoca.units.eA_to_au: float = 1.8897261258369282

eÅ to atomic unit of dipole moment.

Force

strongcoca.units.au_to_eVA: float = 51.422067090480645

Atomic unit of force to eV/Å.

strongcoca.units.eVA_to_au: float = 0.019446903957408626

eV/Å to atomic unit of force.

Time

strongcoca.units.au_to_as: float = 24.188843260586776

Atomic unit of time to attoseconds.

strongcoca.units.as_to_au: float = 0.041341373344189504

Attoseconds to atomic unit of time.

strongcoca.units.au_to_fs: float = 0.024188843260586776

Atomic unit of time to femtoseconds.

strongcoca.units.fs_to_au: float = 41.3413733441895

Femtoseconds to atomic unit of time.