Index

A

A (in module qcelemental) align() (qcelemental.models.v2.Molecule method) align_atoms() (qcelemental.models.v2.AlignmentMill method) align_coordinates() (qcelemental.models.v2.AlignmentMill method) align_gradient() (qcelemental.models.v2.AlignmentMill method) align_hessian() (qcelemental.models.v2.AlignmentMill method) align_mini_system() (qcelemental.models.v2.AlignmentMill method) align_system() (qcelemental.models.v2.AlignmentMill method) align_vector() (qcelemental.models.v2.AlignmentMill method)

align_vector_gradient() (qcelemental.models.v2.AlignmentMill method) angular_momentum (qcelemental.models.v2.ECPPotential attribute) (qcelemental.models.v2.ElectronShell attribute) atom_labels (qcelemental.models.v2.Molecule property) atom_labels_ (qcelemental.models.v2.Molecule attribute) atom_map (qcelemental.models.v2.BasisSet attribute) atomic_numbers (qcelemental.models.v2.Molecule property) atomic_numbers_ (qcelemental.models.v2.Molecule attribute) atommap (qcelemental.models.v2.AlignmentMill attribute)

B

B787() (in module qcelemental.molutil)

basis (qcelemental.models.v2.Model attribute) (qcelemental.models.v2.WavefunctionProperties attribute)

C

calcinfo_nalpha (qcelemental.models.v2.AtomicProperties attribute) calcinfo_natom (qcelemental.models.v2.AtomicProperties attribute) calcinfo_nbasis (qcelemental.models.v2.AtomicProperties attribute) calcinfo_nbeta (qcelemental.models.v2.AtomicProperties attribute) calcinfo_ngrid (qcelemental.models.v2.TorsionDriveProperties attribute) calcinfo_nmo (qcelemental.models.v2.AtomicProperties attribute) ccsd_correlation_energy (qcelemental.models.v2.AtomicProperties attribute) ccsd_dipole_moment (qcelemental.models.v2.AtomicProperties attribute) ccsd_doubles_energy (qcelemental.models.v2.AtomicProperties attribute) ccsd_iterations (qcelemental.models.v2.AtomicProperties attribute) ccsd_opposite_spin_correlation_energy (qcelemental.models.v2.AtomicProperties attribute) ccsd_prt_pr_correlation_energy (qcelemental.models.v2.AtomicProperties attribute) ccsd_prt_pr_dipole_moment (qcelemental.models.v2.AtomicProperties attribute) ccsd_prt_pr_total_energy (qcelemental.models.v2.AtomicProperties attribute) ccsd_same_spin_correlation_energy (qcelemental.models.v2.AtomicProperties attribute) ccsd_singles_energy (qcelemental.models.v2.AtomicProperties attribute) ccsd_total_energy (qcelemental.models.v2.AtomicProperties attribute) ccsdt_correlation_energy (qcelemental.models.v2.AtomicProperties attribute) ccsdt_dipole_moment (qcelemental.models.v2.AtomicProperties attribute) ccsdt_iterations (qcelemental.models.v2.AtomicProperties attribute) ccsdt_total_energy (qcelemental.models.v2.AtomicProperties attribute) ccsdtq_correlation_energy (qcelemental.models.v2.AtomicProperties attribute) ccsdtq_dipole_moment (qcelemental.models.v2.AtomicProperties attribute) ccsdtq_iterations (qcelemental.models.v2.AtomicProperties attribute) ccsdtq_total_energy (qcelemental.models.v2.AtomicProperties attribute) center_data (qcelemental.models.v2.BasisSet attribute) ChoicesError coefficients (qcelemental.models.v2.ECPPotential attribute) (qcelemental.models.v2.ElectronShell attribute) comment (qcelemental.Datum attribute), [1] (qcelemental.models.v2.Molecule attribute) compare() (in module qcelemental) (in module qcelemental.testing) (qcelemental.models.v2.Molecule method) (qcelemental.models.v2.ProtoModel method)

compare_molrecs() (in module qcelemental.testing) compare_recursive() (in module qcelemental) (in module qcelemental.testing) compare_values() (in module qcelemental) (in module qcelemental.testing) compute_scramble() (in module qcelemental.molutil) connectivity (qcelemental.models.v2.Molecule attribute) constants (in module qcelemental) contiguize_from_fragment_pattern() (in module qcelemental.molparse) conversion_factor() (qcelemental.PhysicalConstantsContext method) convert_v() (qcelemental.models.v2.AtomicInput method) (qcelemental.models.v2.AtomicProperties method) (qcelemental.models.v2.AtomicProtocols method) (qcelemental.models.v2.AtomicResult method) (qcelemental.models.v2.AtomicSpecification method) (qcelemental.models.v2.BasisSet method) (qcelemental.models.v2.FailedOperation method) (qcelemental.models.v2.Molecule method) (qcelemental.models.v2.OptimizationInput method) (qcelemental.models.v2.OptimizationProtocols method) (qcelemental.models.v2.OptimizationResult method) (qcelemental.models.v2.OptimizationSpecification method) (qcelemental.models.v2.TorsionDriveInput method) (qcelemental.models.v2.TorsionDriveResult method) (qcelemental.models.v2.WavefunctionProperties method) CovalentRadii (class in qcelemental) covalentradii (in module qcelemental) cr (in module qcelemental) (qcelemental.CovalentRadii attribute) creator (qcelemental.models.v2.Provenance attribute)

D

data (qcelemental.Datum attribute), [1] DataUnavailableError density_a (qcelemental.models.v2.WavefunctionProperties attribute) density_b (qcelemental.models.v2.WavefunctionProperties attribute) derivative_int() (qcelemental.models.v2.DriverEnum method) description (qcelemental.models.v2.BasisSet attribute) dict() (qcelemental.Datum method) (qcelemental.models.v2.AtomicProperties method) (qcelemental.models.v2.Molecule method)

dihedral_ranges (qcelemental.models.v2.TorsionDriveKeywords attribute) dihedrals (qcelemental.models.v2.TorsionDriveKeywords attribute) doi (in module qcelemental), [1], [2] (qcelemental.CovalentRadii attribute) (qcelemental.Datum attribute), [1] (qcelemental.PhysicalConstantsContext attribute) (qcelemental.VanderWaalsRadii attribute) driver (qcelemental.models.v2.AtomicSpecification attribute) DriverEnum (class in qcelemental.models.v2)

E

E (in module qcelemental) EA (in module qcelemental) ecp_electrons (qcelemental.models.v2.BasisCenter attribute) ecp_potentials (qcelemental.models.v2.BasisCenter attribute) ecp_type (qcelemental.models.v2.ECPPotential attribute) eigenvalues_a (qcelemental.models.v2.WavefunctionProperties attribute) eigenvalues_b (qcelemental.models.v2.WavefunctionProperties attribute) electron_shells (qcelemental.models.v2.BasisCenter attribute) element_composition() (qcelemental.models.v2.Molecule method) energy (qcelemental.models.v2.DriverEnum attribute) energy_decrease_thresh (qcelemental.models.v2.TorsionDriveKeywords attribute) energy_upper_limit (qcelemental.models.v2.TorsionDriveKeywords attribute) error (qcelemental.models.v2.FailedOperation attribute)

error_correction (qcelemental.models.v2.AtomicProtocols attribute) error_message (qcelemental.models.v2.ComputeError attribute) error_type (qcelemental.models.v2.ComputeError attribute) exponents (qcelemental.models.v2.ElectronShell attribute) extras (qcelemental.models.v2.AtomicResult attribute) (qcelemental.models.v2.AtomicSpecification attribute) (qcelemental.models.v2.ComputeError attribute) (qcelemental.models.v2.FailedOperation attribute) (qcelemental.models.v2.Molecule attribute) (qcelemental.models.v2.OptimizationResult attribute) (qcelemental.models.v2.OptimizationSpecification attribute) (qcelemental.models.v2.TorsionDriveResult attribute) (qcelemental.models.v2.TorsionDriveSpecification attribute)

F

final_molecule (qcelemental.models.v2.OptimizationResult attribute) final_molecules (qcelemental.models.v2.TorsionDriveResult attribute) final_rms_force (qcelemental.models.v2.OptimizationProperties attribute) fix_com (qcelemental.models.v2.Molecule attribute) fix_orientation (qcelemental.models.v2.Molecule attribute) fix_symmetry (qcelemental.models.v2.Molecule attribute) fock_a (qcelemental.models.v2.WavefunctionProperties attribute) fock_b (qcelemental.models.v2.WavefunctionProperties attribute) fragment_charges (qcelemental.models.v2.Molecule property) fragment_charges_ (qcelemental.models.v2.Molecule attribute)

fragment_multiplicities (qcelemental.models.v2.Molecule property) fragment_multiplicities_ (qcelemental.models.v2.Molecule attribute) fragments (qcelemental.models.v2.Molecule property) fragments_ (qcelemental.models.v2.Molecule attribute) from_arrays() (in module qcelemental.molparse) from_data() (qcelemental.models.v2.Molecule class method) from_file() (qcelemental.models.v2.Molecule class method) from_input_arrays() (in module qcelemental.molparse) from_schema() (in module qcelemental.molparse) from_string() (in module qcelemental.molparse)

G

gaussian_exponents (qcelemental.models.v2.ECPPotential attribute) geometry (qcelemental.models.v2.Molecule attribute) get() (qcelemental.CovalentRadii method) (qcelemental.PhysicalConstantsContext method) (qcelemental.VanderWaalsRadii method) get_fragment() (qcelemental.models.v2.Molecule method)

get_hash() (qcelemental.models.v2.Molecule method) get_molecular_formula() (qcelemental.models.v2.Molecule method) glossary (qcelemental.Datum attribute), [1] gradient (qcelemental.models.v2.DriverEnum attribute) grid_spacing (qcelemental.models.v2.TorsionDriveKeywords attribute) guess_connectivity() (in module qcelemental.molutil)

H

h_core_a (qcelemental.models.v2.WavefunctionProperties attribute) h_core_b (qcelemental.models.v2.WavefunctionProperties attribute) h_effective_a (qcelemental.models.v2.WavefunctionProperties attribute)

h_effective_b (qcelemental.models.v2.WavefunctionProperties attribute) harmonic_type (qcelemental.models.v2.ElectronShell attribute) hash_fields (qcelemental.models.v2.Molecule property) hessian (qcelemental.models.v2.DriverEnum attribute)

I

id (qcelemental.models.v2.AtomicInput attribute) (qcelemental.models.v2.AtomicResult attribute) (qcelemental.models.v2.FailedOperation attribute) (qcelemental.models.v2.Molecule attribute) (qcelemental.models.v2.OptimizationInput attribute) (qcelemental.models.v2.OptimizationResult attribute) (qcelemental.models.v2.TorsionDriveInput attribute) (qcelemental.models.v2.TorsionDriveResult attribute)

identifiers (qcelemental.models.v2.Molecule attribute) initial_molecule (qcelemental.models.v2.OptimizationInput attribute) (qcelemental.models.v2.TorsionDriveInput attribute) input_data (qcelemental.models.v2.AtomicResult attribute) (qcelemental.models.v2.FailedOperation attribute) (qcelemental.models.v2.OptimizationResult attribute) (qcelemental.models.v2.TorsionDriveResult attribute) is_contracted() (qcelemental.models.v2.ElectronShell method)

J

json() (qcelemental.Datum method) (qcelemental.models.v2.ProtoModel method)

K

kabsch_align() (in module qcelemental.molutil) keywords (qcelemental.models.v2.AtomicSpecification attribute) (qcelemental.models.v2.OptimizationSpecification attribute) (qcelemental.models.v2.TorsionDriveSpecification attribute)

L

label (qcelemental.Datum attribute), [1] localized_fock_a (qcelemental.models.v2.WavefunctionProperties attribute)

localized_fock_b (qcelemental.models.v2.WavefunctionProperties attribute) localized_orbitals_a (qcelemental.models.v2.WavefunctionProperties attribute) localized_orbitals_b (qcelemental.models.v2.WavefunctionProperties attribute)

M

mass (in module qcelemental) mass_numbers (qcelemental.models.v2.Molecule property) mass_numbers_ (qcelemental.models.v2.Molecule attribute) masses (qcelemental.models.v2.Molecule property) masses_ (qcelemental.models.v2.Molecule attribute) measure() (qcelemental.models.v2.Molecule method) method (qcelemental.models.v2.Model attribute) mirror (qcelemental.models.v2.AlignmentMill attribute) model (qcelemental.models.v2.AtomicSpecification attribute) model_dump() (qcelemental.models.v2.ProtoModel method) model_dump_json() (qcelemental.models.v2.ProtoModel method) model_post_init() (qcelemental.models.v2.WavefunctionProperties method) module qcelemental qcelemental.models.v2 qcelemental.molparse qcelemental.molutil qcelemental.testing

molecular_charge (qcelemental.models.v2.Molecule attribute) molecular_formula_from_symbols() (in module qcelemental.molutil) molecular_multiplicity (qcelemental.models.v2.Molecule attribute) molecular_weight() (qcelemental.models.v2.Molecule method) molecule (qcelemental.models.v2.AtomicInput attribute) (qcelemental.models.v2.AtomicResult attribute) MoleculeFormatError mp2_correlation_energy (qcelemental.models.v2.AtomicProperties attribute) mp2_dipole_moment (qcelemental.models.v2.AtomicProperties attribute) mp2_doubles_energy (qcelemental.models.v2.AtomicProperties attribute) mp2_opposite_spin_correlation_energy (qcelemental.models.v2.AtomicProperties attribute) mp2_same_spin_correlation_energy (qcelemental.models.v2.AtomicProperties attribute) mp2_singles_energy (qcelemental.models.v2.AtomicProperties attribute) mp2_total_energy (qcelemental.models.v2.AtomicProperties attribute) must_be_numerical() (qcelemental.Datum class method)

N

name (in module qcelemental), [1], [2], [3] (qcelemental.CovalentRadii attribute) (qcelemental.models.v2.BasisSet attribute) (qcelemental.models.v2.Molecule attribute) (qcelemental.PhysicalConstantsContext attribute) (qcelemental.VanderWaalsRadii attribute) native_files (qcelemental.models.v2.AtomicProtocols attribute) (qcelemental.models.v2.AtomicResult attribute) (qcelemental.models.v2.OptimizationResult attribute) (qcelemental.models.v2.TorsionDriveResult attribute)

native_units (in module qcelemental), [1] (qcelemental.CovalentRadii attribute) (qcelemental.VanderWaalsRadii attribute) nbf (qcelemental.models.v2.BasisSet attribute) nelectrons() (qcelemental.models.v2.Molecule method) nfunctions() (qcelemental.models.v2.ElectronShell method) NotAnElementError nuclear_repulsion_energy (qcelemental.models.v2.AtomicProperties attribute) (qcelemental.models.v2.OptimizationProperties attribute) nuclear_repulsion_energy() (qcelemental.models.v2.Molecule method) numeric (qcelemental.Datum attribute), [1]

O

occupations_a (qcelemental.models.v2.WavefunctionProperties attribute) occupations_b (qcelemental.models.v2.WavefunctionProperties attribute) optimization_iterations (qcelemental.models.v2.OptimizationProperties attribute)

orbitals_a (qcelemental.models.v2.WavefunctionProperties attribute) orbitals_b (qcelemental.models.v2.WavefunctionProperties attribute) order_molecular_formula() (in module qcelemental.molutil) orient_molecule() (qcelemental.models.v2.Molecule method)

P

parse_file() (qcelemental.models.v2.ProtoModel class method) parse_nucleus_label() (in module qcelemental.molparse) parse_raw() (qcelemental.models.v2.ProtoModel class method) pc (in module qcelemental) (qcelemental.PhysicalConstantsContext attribute) periodictable (in module qcelemental) PhysicalConstantsContext (class in qcelemental) pretty_print() (qcelemental.models.v2.AlignmentMill method) (qcelemental.models.v2.Molecule method) program (qcelemental.models.v2.AtomicSpecification attribute) (qcelemental.models.v2.OptimizationSpecification attribute) (qcelemental.models.v2.TorsionDriveSpecification attribute) properties (qcelemental.models.v2.AtomicResult attribute) (qcelemental.models.v2.DriverEnum attribute) (qcelemental.models.v2.OptimizationResult attribute) (qcelemental.models.v2.TorsionDriveResult attribute)

protocols (qcelemental.models.v2.AtomicSpecification attribute) (qcelemental.models.v2.OptimizationSpecification attribute) (qcelemental.models.v2.TorsionDriveSpecification attribute) provenance (qcelemental.models.v2.AtomicInput attribute) (qcelemental.models.v2.AtomicResult attribute) (qcelemental.models.v2.Molecule attribute) (qcelemental.models.v2.OptimizationInput attribute) (qcelemental.models.v2.OptimizationResult attribute) (qcelemental.models.v2.TorsionDriveInput attribute) (qcelemental.models.v2.TorsionDriveResult attribute)

Q

qcelemental module qcelemental.models.v2 module qcelemental.molparse module

qcelemental.molutil module qcelemental.testing module Quantity() (qcelemental.PhysicalConstantsContext method)

R

r_exponents (qcelemental.models.v2.ECPPotential attribute) raw_codata (in module qcelemental) (qcelemental.PhysicalConstantsContext attribute) real (qcelemental.models.v2.Molecule property) real_ (qcelemental.models.v2.Molecule attribute) reconcile_nucleus() (in module qcelemental.molparse) restricted (qcelemental.models.v2.WavefunctionProperties attribute)

return_energy (qcelemental.models.v2.AtomicProperties attribute) (qcelemental.models.v2.OptimizationProperties attribute) return_gradient (qcelemental.models.v2.AtomicProperties attribute) (qcelemental.models.v2.OptimizationProperties attribute) return_hessian (qcelemental.models.v2.AtomicProperties attribute) return_result (qcelemental.models.v2.AtomicResult attribute) rotation (qcelemental.models.v2.AlignmentMill attribute) routine (qcelemental.models.v2.Provenance attribute)

S

scan_properties (qcelemental.models.v2.TorsionDriveResult attribute) scan_results (qcelemental.models.v2.TorsionDriveProtocols attribute) (qcelemental.models.v2.TorsionDriveResult attribute) scf_coulomb_a (qcelemental.models.v2.WavefunctionProperties attribute) scf_coulomb_b (qcelemental.models.v2.WavefunctionProperties attribute) scf_density_a (qcelemental.models.v2.WavefunctionProperties attribute) scf_density_b (qcelemental.models.v2.WavefunctionProperties attribute) scf_dipole_moment (qcelemental.models.v2.AtomicProperties attribute) scf_dispersion_correction_energy (qcelemental.models.v2.AtomicProperties attribute) scf_eigenvalues_a (qcelemental.models.v2.WavefunctionProperties attribute) scf_eigenvalues_b (qcelemental.models.v2.WavefunctionProperties attribute) scf_exchange_a (qcelemental.models.v2.WavefunctionProperties attribute) scf_exchange_b (qcelemental.models.v2.WavefunctionProperties attribute) scf_fock_a (qcelemental.models.v2.WavefunctionProperties attribute) scf_fock_b (qcelemental.models.v2.WavefunctionProperties attribute) scf_iterations (qcelemental.models.v2.AtomicProperties attribute) scf_occupations_a (qcelemental.models.v2.WavefunctionProperties attribute) scf_occupations_b (qcelemental.models.v2.WavefunctionProperties attribute) scf_one_electron_energy (qcelemental.models.v2.AtomicProperties attribute) scf_orbitals_a (qcelemental.models.v2.WavefunctionProperties attribute) scf_orbitals_b (qcelemental.models.v2.WavefunctionProperties attribute) scf_quadrupole_moment (qcelemental.models.v2.AtomicProperties attribute) scf_total_energy (qcelemental.models.v2.AtomicProperties attribute) scf_total_gradient (qcelemental.models.v2.AtomicProperties attribute) scf_total_hessian (qcelemental.models.v2.AtomicProperties attribute) scf_two_electron_energy (qcelemental.models.v2.AtomicProperties attribute) scf_vv10_energy (qcelemental.models.v2.AtomicProperties attribute) scf_xc_energy (qcelemental.models.v2.AtomicProperties attribute) schema_name (qcelemental.models.v2.AtomicInput attribute) (qcelemental.models.v2.AtomicProperties attribute) (qcelemental.models.v2.AtomicProtocols attribute) (qcelemental.models.v2.AtomicResult attribute) (qcelemental.models.v2.AtomicSpecification attribute) (qcelemental.models.v2.BasisSet attribute) (qcelemental.models.v2.FailedOperation attribute) (qcelemental.models.v2.Molecule attribute) (qcelemental.models.v2.OptimizationInput attribute) (qcelemental.models.v2.OptimizationProperties attribute) (qcelemental.models.v2.OptimizationProtocols attribute) (qcelemental.models.v2.OptimizationResult attribute) (qcelemental.models.v2.OptimizationSpecification attribute) (qcelemental.models.v2.TorsionDriveInput attribute) (qcelemental.models.v2.TorsionDriveKeywords attribute) (qcelemental.models.v2.TorsionDriveProperties attribute) (qcelemental.models.v2.TorsionDriveProtocols attribute) (qcelemental.models.v2.TorsionDriveResult attribute) (qcelemental.models.v2.TorsionDriveSpecification attribute) (qcelemental.models.v2.WavefunctionProperties attribute)

schema_version (qcelemental.models.v2.AtomicInput attribute) (qcelemental.models.v2.AtomicResult attribute) (qcelemental.models.v2.BasisSet attribute) (qcelemental.models.v2.FailedOperation attribute) (qcelemental.models.v2.Molecule attribute) (qcelemental.models.v2.OptimizationInput attribute) (qcelemental.models.v2.OptimizationResult attribute) (qcelemental.models.v2.TorsionDriveInput attribute) (qcelemental.models.v2.TorsionDriveResult attribute) scramble() (qcelemental.models.v2.Molecule method) serialize() (qcelemental.models.v2.ProtoModel method) shift (qcelemental.models.v2.AlignmentMill attribute) show() (qcelemental.models.v2.Molecule method) specification (qcelemental.models.v2.AtomicInput attribute) (qcelemental.models.v2.OptimizationInput attribute) (qcelemental.models.v2.OptimizationSpecification attribute) (qcelemental.models.v2.TorsionDriveInput attribute) (qcelemental.models.v2.TorsionDriveSpecification attribute) stderr (qcelemental.models.v2.AtomicResult attribute) (qcelemental.models.v2.OptimizationResult attribute) (qcelemental.models.v2.TorsionDriveResult attribute) stdout (qcelemental.models.v2.AtomicProtocols attribute) (qcelemental.models.v2.AtomicResult attribute) (qcelemental.models.v2.OptimizationResult attribute) (qcelemental.models.v2.TorsionDriveResult attribute) string_representation() (qcelemental.CovalentRadii method) (qcelemental.PhysicalConstantsContext method) (qcelemental.VanderWaalsRadii method) success (qcelemental.models.v2.AtomicResult attribute) (qcelemental.models.v2.FailedOperation attribute) (qcelemental.models.v2.OptimizationResult attribute) (qcelemental.models.v2.TorsionDriveResult attribute) symbols (qcelemental.models.v2.Molecule attribute)

T

to_file() (qcelemental.models.v2.Molecule method) to_schema() (in module qcelemental.molparse) to_string() (in module qcelemental.molparse) (qcelemental.models.v2.Molecule method)

to_units() (qcelemental.Datum method) trajectory_properties (qcelemental.models.v2.OptimizationResult attribute) trajectory_results (qcelemental.models.v2.OptimizationProtocols attribute) (qcelemental.models.v2.OptimizationResult attribute)

U

units (qcelemental.Datum attribute), [1]

ureg (qcelemental.PhysicalConstantsContext attribute)

V

validate_and_fill_chgmult() (in module qcelemental.molparse) validated (qcelemental.models.v2.Molecule attribute) ValidationError VanderWaalsRadii (class in qcelemental)

vdwr (in module qcelemental) (qcelemental.VanderWaalsRadii attribute) vdwradii (in module qcelemental) version (qcelemental.models.v2.Provenance attribute)

W

wavefunction (qcelemental.models.v2.AtomicProtocols attribute) (qcelemental.models.v2.AtomicResult attribute)

write_c_header() (qcelemental.CovalentRadii method) (qcelemental.VanderWaalsRadii method)

Y

year (in module qcelemental), [1], [2] (qcelemental.CovalentRadii attribute) (qcelemental.PhysicalConstantsContext attribute) (qcelemental.VanderWaalsRadii attribute)

Z

Z (in module qcelemental)