Index

A

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

align_vector() (qcelemental.models.AlignmentMill method) align_vector_gradient() (qcelemental.models.AlignmentMill method) atom_labels (qcelemental.models.Molecule property) atom_labels_ (qcelemental.models.Molecule attribute) atom_map (qcelemental.models.BasisSet attribute) atomic_numbers (qcelemental.models.Molecule property) atomic_numbers_ (qcelemental.models.Molecule attribute) atommap (qcelemental.models.AlignmentMill attribute)

B

B787() (in module qcelemental.molutil)

C

calcinfo_nalpha (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) calcinfo_natom (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) calcinfo_nbasis (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) calcinfo_nbeta (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) calcinfo_nmo (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) ccsd_correlation_energy (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) ccsd_dipole_moment (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) ccsd_doubles_energy (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) ccsd_iterations (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) ccsd_opposite_spin_correlation_energy (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) ccsd_prt_pr_correlation_energy (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) ccsd_prt_pr_dipole_moment (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) ccsd_prt_pr_total_energy (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) ccsd_same_spin_correlation_energy (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) ccsd_singles_energy (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) ccsd_total_energy (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) ccsdt_correlation_energy (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) ccsdt_dipole_moment (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute)

ccsdt_iterations (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) ccsdt_total_energy (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) ccsdtq_correlation_energy (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) ccsdtq_dipole_moment (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) ccsdtq_iterations (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) ccsdtq_total_energy (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) center_data (qcelemental.models.BasisSet attribute) ChoicesError comment (qcelemental.Datum attribute), [1] (qcelemental.models.Molecule attribute) compare() (in module qcelemental) (in module qcelemental.testing) (qcelemental.models.Molecule method) (qcelemental.models.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.Molecule property) connectivity_ (qcelemental.models.Molecule attribute) constants (in module qcelemental) contiguize_from_fragment_pattern() (in module qcelemental.molparse) conversion_factor() (qcelemental.PhysicalConstantsContext method) CovalentRadii (class in qcelemental) covalentradii (in module qcelemental) cr (in module qcelemental) (qcelemental.CovalentRadii attribute) creator (qcelemental.models.Provenance attribute)

D

data (qcelemental.Datum attribute), [1] DataUnavailableError derivative_int() (qcelemental.models.DriverEnum method) description (qcelemental.models.BasisSet attribute) dict() (qcelemental.Datum method) (qcelemental.models.AtomicResultProperties method) (qcelemental.models.Molecule method) (qcelemental.models.ProtoModel method)

doi (in module qcelemental), [1], [2] (qcelemental.CovalentRadii attribute) (qcelemental.Datum attribute), [1] (qcelemental.PhysicalConstantsContext attribute) (qcelemental.VanderWaalsRadii attribute) driver (qcelemental.models.AtomicInput attribute) (qcelemental.models.Result attribute) (qcelemental.models.ResultInput attribute) DriverEnum (class in qcelemental.models)

E

E (in module qcelemental) EA (in module qcelemental) energies (qcelemental.models.OptimizationResult attribute) energy (qcelemental.models.DriverEnum attribute) error (qcelemental.models.AtomicResult attribute) (qcelemental.models.FailedOperation attribute) (qcelemental.models.OptimizationResult attribute) (qcelemental.models.Result attribute)

error_message (qcelemental.models.ComputeError attribute) error_type (qcelemental.models.ComputeError attribute) extras (qcelemental.models.AtomicInput attribute) (qcelemental.models.ComputeError attribute) (qcelemental.models.FailedOperation attribute) (qcelemental.models.Molecule attribute) (qcelemental.models.OptimizationInput attribute) (qcelemental.models.Result attribute) (qcelemental.models.ResultInput attribute)

F

final_molecule (qcelemental.models.OptimizationResult attribute) fix_com (qcelemental.models.Molecule attribute) fix_orientation (qcelemental.models.Molecule attribute) fix_symmetry (qcelemental.models.Molecule attribute) fragment_charges (qcelemental.models.Molecule property) fragment_charges_ (qcelemental.models.Molecule attribute) fragment_multiplicities (qcelemental.models.Molecule property) fragment_multiplicities_ (qcelemental.models.Molecule attribute)

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

G

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

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

H

hash_fields (qcelemental.models.Molecule property)

hash_index (qcelemental.models.OptimizationInput attribute) hessian (qcelemental.models.DriverEnum attribute)

I

id (qcelemental.models.AtomicInput attribute) (qcelemental.models.FailedOperation attribute) (qcelemental.models.Molecule attribute) (qcelemental.models.OptimizationInput attribute) (qcelemental.models.Result attribute) (qcelemental.models.ResultInput attribute)

identifiers (qcelemental.models.Molecule attribute) initial_molecule (qcelemental.models.OptimizationInput attribute) input_data (qcelemental.models.FailedOperation attribute) input_specification (qcelemental.models.OptimizationInput attribute)

J

json() (qcelemental.models.ProtoModel method)

K

kabsch_align() (in module qcelemental.molutil) keywords (qcelemental.models.AtomicInput attribute) (qcelemental.models.OptimizationInput attribute) (qcelemental.models.Result attribute) (qcelemental.models.ResultInput attribute)

L

label (qcelemental.Datum attribute), [1]

M

mass (in module qcelemental) mass_numbers (qcelemental.models.Molecule property) mass_numbers_ (qcelemental.models.Molecule attribute) masses (qcelemental.models.Molecule property) masses_ (qcelemental.models.Molecule attribute) measure() (qcelemental.models.Molecule method) mirror (qcelemental.models.AlignmentMill attribute) model (qcelemental.models.AtomicInput attribute) (qcelemental.models.Result attribute) (qcelemental.models.ResultInput attribute) module qcelemental qcelemental.models qcelemental.molparse qcelemental.molutil qcelemental.testing molecular_charge (qcelemental.models.Molecule attribute) molecular_formula_from_symbols() (in module qcelemental.molutil) molecular_multiplicity (qcelemental.models.Molecule attribute)

molecule (qcelemental.models.AtomicInput attribute) (qcelemental.models.Result attribute) (qcelemental.models.ResultInput attribute) MoleculeFormatError mp2_correlation_energy (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) mp2_dipole_moment (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) mp2_doubles_energy (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) mp2_opposite_spin_correlation_energy (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) mp2_same_spin_correlation_energy (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) mp2_singles_energy (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) mp2_total_energy (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) must_be_numerical() (qcelemental.Datum class method)

N

name (in module qcelemental), [1], [2], [3] (qcelemental.CovalentRadii attribute) (qcelemental.models.BasisSet attribute) (qcelemental.models.Molecule attribute) (qcelemental.PhysicalConstantsContext attribute) (qcelemental.VanderWaalsRadii attribute) native_files (qcelemental.models.AtomicResult attribute) (qcelemental.models.Result attribute) native_units (in module qcelemental), [1] (qcelemental.CovalentRadii attribute) (qcelemental.VanderWaalsRadii attribute)

nbf (qcelemental.models.BasisSet attribute) nelectrons() (qcelemental.models.Molecule method) NotAnElementError nuclear_repulsion_energy (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) nuclear_repulsion_energy() (qcelemental.models.Molecule method) numeric (qcelemental.Datum attribute), [1]

O

order_molecular_formula() (in module qcelemental.molutil)

orient_molecule() (qcelemental.models.Molecule method)

P

parse_file() (qcelemental.models.ProtoModel class method) parse_nucleus_label() (in module qcelemental.molparse) parse_raw() (qcelemental.models.ProtoModel class method) pc (in module qcelemental) (qcelemental.PhysicalConstantsContext attribute) periodictable (in module qcelemental) PhysicalConstantsContext (class in qcelemental) pretty_print() (qcelemental.models.AlignmentMill method) (qcelemental.models.Molecule method) properties (qcelemental.models.AtomicResult attribute) (qcelemental.models.DriverEnum attribute) (qcelemental.models.Result attribute)

protocols (qcelemental.models.AtomicInput attribute) (qcelemental.models.OptimizationInput attribute) (qcelemental.models.Result attribute) (qcelemental.models.ResultInput attribute) provenance (qcelemental.models.AtomicInput attribute) (qcelemental.models.AtomicResult attribute) (qcelemental.models.Molecule attribute) (qcelemental.models.OptimizationInput attribute) (qcelemental.models.OptimizationResult attribute) (qcelemental.models.Result attribute) (qcelemental.models.ResultInput attribute)

Q

qcelemental module qcelemental.models module qcelemental.molparse module

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

R

raw_codata (in module qcelemental) (qcelemental.PhysicalConstantsContext attribute) real (qcelemental.models.Molecule property) real_ (qcelemental.models.Molecule attribute) reconcile_nucleus() (in module qcelemental.molparse) return_energy (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute)

return_gradient (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) return_hessian (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) return_result (qcelemental.models.AtomicResult attribute) (qcelemental.models.Result attribute) rotation (qcelemental.models.AlignmentMill attribute) routine (qcelemental.models.Provenance attribute)

S

scf_dipole_moment (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) scf_dispersion_correction_energy (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) scf_iterations (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) scf_one_electron_energy (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) scf_quadrupole_moment (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) scf_total_energy (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) scf_total_gradient (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) scf_total_hessian (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) scf_two_electron_energy (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) scf_vv10_energy (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) scf_xc_energy (qcelemental.models.AtomicResultProperties attribute) (qcelemental.models.ResultProperties attribute) schema_name (qcelemental.models.AtomicInput attribute) (qcelemental.models.AtomicResult attribute) (qcelemental.models.BasisSet attribute) (qcelemental.models.Molecule attribute) (qcelemental.models.OptimizationInput attribute) (qcelemental.models.OptimizationResult attribute) (qcelemental.models.Result attribute) (qcelemental.models.ResultInput attribute)

schema_version (qcelemental.models.AtomicInput attribute) (qcelemental.models.BasisSet attribute) (qcelemental.models.Molecule attribute) (qcelemental.models.OptimizationInput attribute) (qcelemental.models.Result attribute) (qcelemental.models.ResultInput attribute) scramble() (qcelemental.models.Molecule method) serialize() (qcelemental.models.ProtoModel method) shift (qcelemental.models.AlignmentMill attribute) show() (qcelemental.models.Molecule method) stderr (qcelemental.models.AtomicResult attribute) (qcelemental.models.OptimizationResult attribute) (qcelemental.models.Result attribute) stdout (qcelemental.models.AtomicResult attribute) (qcelemental.models.OptimizationResult attribute) (qcelemental.models.Result attribute) string_representation() (qcelemental.CovalentRadii method) (qcelemental.PhysicalConstantsContext method) (qcelemental.VanderWaalsRadii method) success (qcelemental.models.AtomicResult attribute) (qcelemental.models.FailedOperation attribute) (qcelemental.models.OptimizationResult attribute) (qcelemental.models.Result attribute) symbols (qcelemental.models.Molecule attribute)

T

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

to_units() (qcelemental.Datum method) trajectory (qcelemental.models.OptimizationResult attribute)

U

units (qcelemental.Datum attribute), [1]

ureg (qcelemental.PhysicalConstantsContext attribute)

V

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

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

W

wavefunction (qcelemental.models.AtomicResult attribute) (qcelemental.models.Result 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)