property
Property module.
- class daltonproject.property.Property(energy: bool = False, dipole: bool = False, polarizabilities: bool | dict = False, first_hyperpolarizability: bool = False, gradients: bool | dict = False, hessian: bool | dict = False, geometry_optimization: bool | dict = False, transition_state: bool | dict = False, excitation_energies: bool | dict = False, two_photon_absorption: bool | dict = False, hyperfine_couplings: bool | dict = False, nmr_shieldings: bool = False, spin_spin_couplings: bool = False, dipole_gradients: bool = False, polarizability_gradients: bool | dict = False, optical_rotations: bool | dict = False, symmetry: bool = False)
Define properties to be computed.
- dipole() None
Dipole moment.
- dipole_gradients() None
Compute gradients of the dipole with respect to nuclear displacements in Cartesian coordinates.
- energy() None
Energy.
- excitation_energies(states: int | Sequence[int] = 5, triplet: bool = False, cvseparation: Sequence[int] | Sequence[Sequence[int]] | None = None) None
Compute excitation energies.
- Parameters
states – Number of states.
triplet – Turns on triplet excitations. Excitations are singlet as default.
cvseparation – Core-valence separation. Specify the active orbitals of each symmetry species (irrep), giving the number of the orbitals. For example, [[1, 2], [1], [0]] specifies that orbitals 1 and 2 from the first irrep are active, orbital 1 from the second irrep, and no orbitals from the third and last irrep.
- first_hyperpolarizability() None
First hyperpolarizability (beta).
- geometry_optimization(method: str = 'BFGS') None
Geometry optimization.
- Parameters
method – Geometry optimization method.
- gradients(method: str = 'analytic') None
Compute molecular gradients.
- Parameters
method – Method for computing gradients.
- hessian(method: str = 'analytic') None
Compute molecular Hessian.
- Parameters
method – Method for computing Hessian.
- hyperfine_couplings(atoms: Sequence[int]) None
Compute hyperfine coupling constants.
- Parameters
atoms – List of atoms by index.
- nmr_shieldings() None
Compute nuclear magnetic shielding constants.
- optical_rotations(frequencies: Sequence[float] | None = None) None
Optical rotations.
Optical rotations will be calculated for a given list of frequencies. If no frequencies are given, it will be calculated only at the static limit (0.001 a.u.).
- Parameters
frequencies – list of frequencies given in a.u.
- polarizabilities(frequencies: Sequence[float] | None = None) None
Polarizabilities (alpha).
Polarizabilities will be calculated at a given list of frequencies. If no frequencies are given then the static polarizability will be calculated.
- Parameters
frequencies – list of frequencies in a.u.
- polarizability_gradients(frequencies: float | Sequence[float] = 0.0) None
Compute gradients of the polarizability with respect to nuclear displacements in Cartesian coordinates.
- Parameters
frequencies – Frequencies at which the polarizability will be evaluated (hartree).
- spin_spin_couplings() None
Compute spin-spin coupling constants.
- symmetry() None
Use molecular symmetry in program calculation.
- transition_state() None
Geometry optimization for transition states.
- two_photon_absorption(states: int | Sequence[int] = 5) None
Compute two-photon absorption strengths.
- Parameters
states – Number of states.