ReferenceState

class adcc.ReferenceState(hfdata, core_orbitals=None, frozen_core=None, frozen_virtual=None, symmetry_check_on_import=False, import_all_below_n_orbs=10)

Bases: libadcc.ReferenceState

Attributes Summary

density	Return the Hartree-Fock density in the MO basis
dipole_moment	Return the HF dipole moment of the reference state (that is the sum of the electronic and the nuclear contribution.)
is_aufbau_occupation	Returns whether the molecular orbital occupation in this reference is according to the Aufbau principle (lowest-energy orbitals are occupied)
mospaces	The MoSpaces object supplied on initialisation
timer	Obtain the timer object of this class.

Methods Summary

to_qcvars([properties, recurse])

Return a dictionary with property keys compatible to a Psi4 wavefunction or a QCEngine Atomicresults object.

Attributes Documentation

density

Return the Hartree-Fock density in the MO basis

dipole_moment

Return the HF dipole moment of the reference state (that is the sum of the electronic and the nuclear contribution.)

is_aufbau_occupation

Returns whether the molecular orbital occupation in this reference is according to the Aufbau principle (lowest-energy orbitals are occupied)

mospaces

timer

Methods Documentation

to_qcvars(properties=False, recurse=False)

Return a dictionary with property keys compatible to a Psi4 wavefunction or a QCEngine Atomicresults object.