Index

A

active_electrons (daltonproject.natural_occupation.CAS attribute) active_orbitals (daltonproject.natural_occupation.CAS attribute)

analyze_symmetry() (daltonproject.molecule.Molecule method) atoms() (daltonproject.molecule.Molecule method)

B

Basis (class in daltonproject.basis)

C

c_cm (daltonproject.vibrational_averaging.VibAvConstants property) call_vibav() (daltonproject.vibrational_averaging.ComputeVibAvCorrection method) cartesian_displacements (daltonproject.vibrational_analysis.VibrationalAnalysis attribute) CAS (class in daltonproject.natural_occupation) check_property_assignment() (daltonproject.vibrational_averaging.VibAvSettings method) coefficients_of_inertia_expansion() (daltonproject.vibrational_averaging.ComputeVibAvCorrection method) comm_port (daltonproject.program.ComputeSettings property) complete_active_space() (daltonproject.qcmethod.QCMethod method) compute() (daltonproject.program.Program class method) (in module daltonproject.dalton) (in module daltonproject.gaussian) (in module daltonproject.lsdalton) compute_farm() (in module daltonproject.dalton) (in module daltonproject.gaussian) (in module daltonproject.lsdalton)

compute_ir_intensities() (in module daltonproject.vibrational_analysis) compute_raman_intensities() (in module daltonproject.vibrational_analysis) compute_vib_correction() (daltonproject.vibrational_averaging.ComputeVibAvCorrection method) ComputeSettings (class in daltonproject.program) ComputeVibAvCorrection (class in daltonproject.vibrational_averaging) ComputeVibCorrection (class in daltonproject.vibrational_averaging) conversion_factor() (daltonproject.vibrational_averaging.ComputeVibAvCorrection method) convolute_one_photon_absorption() (in module daltonproject.spectrum) convolute_two_photon_absorption() (in module daltonproject.spectrum) convolute_vibrational_spectrum() (in module daltonproject.spectrum) coordinates (daltonproject.molecule.Molecule property) coulomb() (daltonproject.qcmethod.QCMethod method) coulomb_matrix() (in module daltonproject.lsdalton) cubic_fc() (daltonproject.vibrational_averaging.ComputeVibAvCorrection method) cubic_force_constants (daltonproject.vibrational_averaging.ComputeVibCorrection attribute)

D

daltonproject.basis module daltonproject.dalton module daltonproject.gaussian module daltonproject.lsdalton module daltonproject.mol_reader module daltonproject.molecule module daltonproject.natural_occupation module daltonproject.program module daltonproject.property module daltonproject.qcmethod module

daltonproject.spectrum module daltonproject.symmetry module daltonproject.vibrational_analysis module daltonproject.vibrational_averaging module diagonal_density() (in module daltonproject.lsdalton) dipole (daltonproject.dalton.OutputParser property) (daltonproject.program.OutputParser property) dipole() (daltonproject.property.Property method) dipole_gradients (daltonproject.lsdalton.OutputParser property) (daltonproject.program.OutputParser property) dipole_gradients() (daltonproject.property.Property method) direct (daltonproject.program.HyperfineCouplings attribute) displace_coordinates() (daltonproject.vibrational_averaging.VibAvSettings method) displace_q_geometries() (daltonproject.vibrational_averaging.ComputeVibAvCorrection method)

E

electronic_electrostatic_potential() (in module daltonproject.lsdalton) electronic_energy (daltonproject.dalton.OutputParser property) (daltonproject.lsdalton.OutputParser property) (daltonproject.program.OutputParser property) electrostatic_potential() (in module daltonproject.lsdalton) electrostatic_potential_integrals() (in module daltonproject.lsdalton) energy (daltonproject.dalton.OutputParser property) (daltonproject.gaussian.OutputParser property) (daltonproject.lsdalton.OutputParser property) (daltonproject.program.OutputParser property) energy() (daltonproject.property.Property method) environment() (daltonproject.qcmethod.QCMethod method)

eri() (in module daltonproject.lsdalton) eri4() (in module daltonproject.lsdalton) exact_exchange() (daltonproject.qcmethod.QCMethod method) exchange() (daltonproject.qcmethod.QCMethod method) exchange_correlation() (in module daltonproject.lsdalton) exchange_matrix() (in module daltonproject.lsdalton) excitation_energies (daltonproject.dalton.OutputParser property) (daltonproject.lsdalton.OutputParser property) (daltonproject.program.ExcitationEnergies attribute) (daltonproject.program.OutputParser property) excitation_energies() (daltonproject.property.Property method) excitation_energies_per_sym (daltonproject.program.ExcitationEnergies attribute) ExcitationEnergies (class in daltonproject.program)

F

filename (daltonproject.dalton.OutputParser property) (daltonproject.gaussian.OutputParser property) (daltonproject.lsdalton.OutputParser property) (daltonproject.program.OutputParser property) final_geometry (daltonproject.dalton.OutputParser property) (daltonproject.gaussian.OutputParser property) (daltonproject.lsdalton.OutputParser property) (daltonproject.program.OutputParser property)

find_symmetry() (daltonproject.symmetry.SymmetryAnalysis method) first_hyperpolarizability (daltonproject.dalton.OutputParser property) (daltonproject.program.OutputParser property) first_hyperpolarizability() (daltonproject.property.Property method) fock_matrix() (in module daltonproject.lsdalton) frequencies (daltonproject.program.OpticalRotations attribute) (daltonproject.program.Polarizabilities attribute) (daltonproject.program.PolarizabilityGradients attribute) (daltonproject.vibrational_analysis.VibrationalAnalysis attribute)

G

gau() (daltonproject.molecule.Molecule method) gaussian() (in module daltonproject.spectrum) generate_displaced_geometries() (daltonproject.vibrational_averaging.VibAvSettings method) geometry_optimization() (daltonproject.property.Property method) get_atom_basis() (in module daltonproject.basis)

get_reflection_matrix() (daltonproject.symmetry.SymmetryAnalysis method) get_rotation_matrix() (daltonproject.symmetry.SymmetryAnalysis method) gradients (daltonproject.dalton.OutputParser property) (daltonproject.lsdalton.OutputParser property) (daltonproject.program.OutputParser property) gradients() (daltonproject.property.Property method)

H

hbar_a (daltonproject.vibrational_averaging.VibAvConstants property) hessian (daltonproject.dalton.OutputParser property) (daltonproject.gaussian.OutputParser property) (daltonproject.lsdalton.OutputParser property) (daltonproject.program.OutputParser property) hessian() (daltonproject.property.Property method)

homo_energy (daltonproject.dalton.OutputParser property) (daltonproject.program.OutputParser property) hyperfine_couplings (daltonproject.dalton.OutputParser property) (daltonproject.gaussian.OutputParser property) (daltonproject.program.OutputParser property) hyperfine_couplings() (daltonproject.property.Property method) HyperfineCouplings (class in daltonproject.program)

I

inactive_orbitals (daltonproject.natural_occupation.CAS attribute) input_orbital_coefficients() (daltonproject.qcmethod.QCMethod method)

integral_family() (daltonproject.qcmethod.QCMethod method) ir_intensities (daltonproject.vibrational_analysis.VibrationalAnalysis attribute) isotopes_assign() (daltonproject.molecule.Molecule method)

J

jobs_per_node (daltonproject.program.ComputeSettings property)

K

kinetic_energy_matrix() (in module daltonproject.lsdalton)

L

launcher (daltonproject.program.ComputeSettings property) lorentzian() (in module daltonproject.spectrum)

lumo_energy (daltonproject.dalton.OutputParser property) (daltonproject.program.OutputParser property)

M

m2au (daltonproject.vibrational_averaging.VibAvConstants property) max_rotations (daltonproject.symmetry.SymmetryAnalysis attribute) mean_displacement() (daltonproject.vibrational_averaging.ComputeVibAvCorrection method) mean_displacement_q (daltonproject.vibrational_averaging.ComputeVibCorrection attribute) mean_displacement_q2 (daltonproject.vibrational_averaging.ComputeVibCorrection attribute) memory (daltonproject.program.ComputeSettings property) mo_energies (daltonproject.dalton.OutputParser property) (daltonproject.program.OutputParser property) module daltonproject.basis daltonproject.dalton daltonproject.gaussian daltonproject.lsdalton daltonproject.mol_reader daltonproject.molecule daltonproject.natural_occupation daltonproject.program daltonproject.property daltonproject.qcmethod daltonproject.spectrum daltonproject.symmetry daltonproject.vibrational_analysis daltonproject.vibrational_averaging

mol() (daltonproject.molecule.Molecule method) mol_reader() (in module daltonproject.mol_reader) Molecule (class in daltonproject.molecule) mpi_command (daltonproject.program.ComputeSettings property) mpi_num_procs (daltonproject.program.ComputeSettings property) multipole_interaction_matrix() (in module daltonproject.lsdalton)

N

NatOrbOcc (class in daltonproject.natural_occupation) natural_occupations (daltonproject.dalton.OutputParser property) (daltonproject.program.OutputParser property) nmr_shieldings (daltonproject.dalton.OutputParser property) (daltonproject.gaussian.OutputParser property) (daltonproject.program.OutputParser property) nmr_shieldings() (daltonproject.property.Property method) node_list (daltonproject.program.ComputeSettings property) normal_coords() (in module daltonproject.vibrational_analysis) normal_mode_eigensolver() (in module daltonproject.vibrational_analysis) nuclear_electron_attraction_matrix() (in module daltonproject.lsdalton) nuclear_electrostatic_potential() (in module daltonproject.lsdalton) nuclear_energy() (in module daltonproject.lsdalton) nuclear_repulsion_energy (daltonproject.dalton.OutputParser property) (daltonproject.lsdalton.OutputParser property) (daltonproject.program.OutputParser property) num_atoms (daltonproject.molecule.Molecule property)

num_atoms() (in module daltonproject.lsdalton) num_basis_functions (daltonproject.dalton.OutputParser property) (daltonproject.program.OutputParser property) num_basis_functions() (in module daltonproject.lsdalton) num_basis_functions_per_sym (daltonproject.program.NumBasisFunctions attribute) num_electrons (daltonproject.dalton.OutputParser property) (daltonproject.program.OutputParser property) num_electrons() (in module daltonproject.lsdalton) num_irreps (daltonproject.natural_occupation.NatOrbOcc attribute) num_nodes (daltonproject.program.ComputeSettings property) num_orbitals (daltonproject.dalton.OutputParser property) (daltonproject.program.OutputParser property) num_orbitals_per_sym (daltonproject.program.NumOrbitals attribute) num_ri_basis_functions() (in module daltonproject.lsdalton) NumBasisFunctions (class in daltonproject.program) number_modes() (in module daltonproject.vibrational_analysis) NumOrbitals (class in daltonproject.program)

O

omp_num_threads (daltonproject.program.ComputeSettings property) optical_rotations (daltonproject.dalton.OutputParser property) (daltonproject.gaussian.OutputParser property) (daltonproject.program.OutputParser property) optical_rotations() (daltonproject.property.Property method) OpticalRotations (class in daltonproject.program) orbital_coefficients (daltonproject.dalton.OutputParser property) (daltonproject.program.OrbitalCoefficients attribute) (daltonproject.program.OutputParser property) orbital_coefficients_per_sym (daltonproject.program.OrbitalCoefficients attribute) orbital_energies (daltonproject.program.OrbitalEnergies attribute) orbital_energies_per_sym (daltonproject.program.OrbitalEnergies attribute) orbital_energy (daltonproject.program.OrbitalEnergy attribute)

OrbitalCoefficients (class in daltonproject.program) OrbitalEnergies (class in daltonproject.program) OrbitalEnergy (class in daltonproject.program) oscillator_strengths (daltonproject.dalton.OutputParser property) (daltonproject.lsdalton.OutputParser property) (daltonproject.program.OscillatorStrengths attribute) (daltonproject.program.OutputParser property) oscillator_strengths_per_sym (daltonproject.program.OscillatorStrengths attribute) OscillatorStrengths (class in daltonproject.program) OutputParser (class in daltonproject.dalton) (class in daltonproject.gaussian) (class in daltonproject.lsdalton) (class in daltonproject.program) overlap_matrix() (in module daltonproject.lsdalton)

P

pick_cas_by_thresholds() (in module daltonproject.natural_occupation) plot_ir_spectrum() (in module daltonproject.spectrum) plot_one_photon_spectrum() (in module daltonproject.spectrum) plot_raman_spectrum() (in module daltonproject.spectrum) plot_spectrum() (in module daltonproject.spectrum) plot_two_photon_spectrum() (in module daltonproject.spectrum) Polarizabilities (class in daltonproject.program) polarizabilities (daltonproject.dalton.OutputParser property) (daltonproject.gaussian.OutputParser property) (daltonproject.program.OutputParser property)

polarizabilities() (daltonproject.property.Property method) polarizability_gradients (daltonproject.lsdalton.OutputParser property) (daltonproject.program.OutputParser property) polarizability_gradients() (daltonproject.property.Property method) PolarizabilityGradients (class in daltonproject.program) polarization (daltonproject.program.HyperfineCouplings attribute) process_property_parsers() (daltonproject.vibrational_averaging.ComputeVibAvCorrection method) Program (class in daltonproject.program) Property (class in daltonproject.property) property_first_derivatives (daltonproject.vibrational_averaging.ComputeVibCorrection attribute) property_second_derivatives (daltonproject.vibrational_averaging.ComputeVibCorrection attribute)

Q

qc_method() (daltonproject.qcmethod.QCMethod method)

QCMethod (class in daltonproject.qcmethod)

R

raman_intensities (daltonproject.vibrational_analysis.VibrationalAnalysis attribute) range_separation_parameter() (daltonproject.qcmethod.QCMethod method) ri2() (in module daltonproject.lsdalton)

ri3() (in module daltonproject.lsdalton) rotate_molecule_pseudo_convention() (daltonproject.symmetry.SymmetryAnalysis method) rotational_contribution() (daltonproject.vibrational_averaging.ComputeVibAvCorrection method)

S

scan_occupations() (in module daltonproject.natural_occupation) scf_threshold() (daltonproject.qcmethod.QCMethod method) scratch_dir (daltonproject.program.ComputeSettings property) slurm (daltonproject.program.ComputeSettings property) slurm_account (daltonproject.program.ComputeSettings property) slurm_partition (daltonproject.program.ComputeSettings property) slurm_walltime (daltonproject.program.ComputeSettings property) sort_natural_occupations() (in module daltonproject.natural_occupation) spin_spin_couplings (daltonproject.dalton.OutputParser property) (daltonproject.gaussian.OutputParser property) (daltonproject.program.OutputParser property) spin_spin_couplings() (daltonproject.property.Property method)

spin_spin_labels (daltonproject.dalton.OutputParser property) (daltonproject.gaussian.OutputParser property) (daltonproject.program.OutputParser property) step_modifier() (daltonproject.vibrational_averaging.VibAvSettings static method) strong_nat_occ (daltonproject.natural_occupation.NatOrbOcc attribute) strong_nat_occ_nosym (daltonproject.natural_occupation.NatOrbOcc attribute) strong_nat_occ_nosym2sym_idx (daltonproject.natural_occupation.NatOrbOcc attribute) symmetry (daltonproject.program.OrbitalEnergy attribute) symmetry() (daltonproject.property.Property method) symmetry_elements (daltonproject.symmetry.SymmetryAnalysis attribute) symmetry_threshold (daltonproject.symmetry.SymmetryAnalysis attribute) SymmetryAnalysis (class in daltonproject.symmetry)

T

target_state() (daltonproject.qcmethod.QCMethod method) tot_num_basis_functions (daltonproject.program.NumBasisFunctions attribute) tot_num_orbitals (daltonproject.program.NumOrbitals attribute) total (daltonproject.program.HyperfineCouplings attribute) transition_state() (daltonproject.property.Property method) trim_natural_occupations() (in module daltonproject.natural_occupation)

two_photon_absorption() (daltonproject.property.Property method) two_photon_cross_sections (daltonproject.dalton.OutputParser property) (daltonproject.program.OutputParser property) two_photon_strengths (daltonproject.dalton.OutputParser property) (daltonproject.program.OutputParser property) two_photon_tensors (daltonproject.dalton.OutputParser property) (daltonproject.program.OutputParser property)

V

validate_basis() (in module daltonproject.basis) values (daltonproject.program.OpticalRotations attribute) (daltonproject.program.Polarizabilities attribute) (daltonproject.program.PolarizabilityGradients attribute)

VibAvConstants (class in daltonproject.vibrational_averaging) VibAvSettings (class in daltonproject.vibrational_averaging) vibrational_analysis() (in module daltonproject.vibrational_analysis) vibrational_corrections (daltonproject.vibrational_averaging.ComputeVibCorrection attribute) VibrationalAnalysis (class in daltonproject.vibrational_analysis)

W

weak_nat_occ (daltonproject.natural_occupation.NatOrbOcc attribute) weak_nat_occ_nosym (daltonproject.natural_occupation.NatOrbOcc attribute) weak_nat_occ_nosym2sym_idx (daltonproject.natural_occupation.NatOrbOcc attribute) work_dir (daltonproject.program.ComputeSettings property)

write() (daltonproject.basis.Basis method) write_gau_input() (daltonproject.vibrational_averaging.VibAvSettings method) write_output_file() (daltonproject.vibrational_averaging.ComputeVibAvCorrection method) write_xyz_input() (daltonproject.vibrational_averaging.VibAvSettings method)

X

xc_functional() (daltonproject.qcmethod.QCMethod method)

xyz (daltonproject.symmetry.SymmetryAnalysis attribute) xyz() (daltonproject.molecule.Molecule method)