Index

A

A (in module qcelemental) (qcelemental.periodic_table.PeriodicTable attribute) align() (qcelemental.models.Molecule method)

AtomicInput (class in qcelemental.models) AtomicResult (class in qcelemental.models) AtomicResultProperties (class in qcelemental.models.results) AtomicResultProtocols (class in qcelemental.models.results)

B

BasisCenter (class in qcelemental.models.basis)

BasisSet (class in qcelemental.models)

C

ChoicesError comment (qcelemental.Datum attribute) compare() (in module qcelemental) (in module qcelemental.testing) (qcelemental.models.Molecule 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)

ComputeError (class in qcelemental.models) constants (in module qcelemental) contiguize_from_fragment_pattern() (in module qcelemental.molparse) conversion_factor (class in qcelemental.constants) (qcelemental.physical_constants.PhysicalConstantsContext attribute) (qcelemental.PhysicalConstantsContext attribute) CovalentRadii (class in qcelemental) (class in qcelemental.covalent_radii) cr (qcelemental.covalent_radii.CovalentRadii attribute) (qcelemental.CovalentRadii attribute)

D

data (qcelemental.Datum attribute) DataUnavailableError Datum (class in qcelemental) dict() (qcelemental.models.Molecule method) doi (in module qcelemental), [1] (qcelemental.covalent_radii.CovalentRadii attribute) (qcelemental.CovalentRadii attribute) (qcelemental.Datum attribute) (qcelemental.physical_constants.PhysicalConstantsContext attribute) (qcelemental.PhysicalConstantsContext attribute) (qcelemental.VanderWaalsRadii attribute)

E

E (in module qcelemental) (qcelemental.periodic_table.PeriodicTable attribute) EA (in module qcelemental) (qcelemental.periodic_table.PeriodicTable attribute)

ECPPotential (class in qcelemental.models.basis) ElectronShell (class in qcelemental.models.basis)

F

FailedOperation (class in qcelemental.models) 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

get() (in module qcelemental.constants) (in module qcelemental.covalentradii) (in module qcelemental.vdwradii) (qcelemental.covalent_radii.CovalentRadii method) (qcelemental.CovalentRadii method) (qcelemental.physical_constants.PhysicalConstantsContext 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)

L

label (qcelemental.Datum attribute)

M

mass (in module qcelemental) (qcelemental.periodic_table.PeriodicTable attribute)

measure() (qcelemental.models.Molecule method) Molecule (class in qcelemental.models), [1] MoleculeFormatError

N

name (in module qcelemental), [1], [2] (qcelemental.covalent_radii.CovalentRadii attribute) (qcelemental.CovalentRadii attribute) (qcelemental.periodic_table.PeriodicTable attribute) (qcelemental.physical_constants.PhysicalConstantsContext attribute) (qcelemental.PhysicalConstantsContext attribute) (qcelemental.VanderWaalsRadii attribute)

native_units (in module qcelemental) (qcelemental.covalent_radii.CovalentRadii attribute) (qcelemental.CovalentRadii attribute) (qcelemental.VanderWaalsRadii attribute) nelectrons() (qcelemental.models.Molecule method) NotAnElementError nuclear_repulsion_energy() (qcelemental.models.Molecule method) numeric (qcelemental.Datum attribute)

O

orient_molecule() (qcelemental.models.Molecule method)

P

parse_nucleus_label() (in module qcelemental.molparse) pc (in module qcelemental) (qcelemental.physical_constants.PhysicalConstantsContext attribute) (qcelemental.PhysicalConstantsContext attribute) PeriodicTable (class in qcelemental.periodic_table)

periodictable (in module qcelemental) PhysicalConstantsContext (class in qcelemental) (class in qcelemental.physical_constants) pretty_print() (qcelemental.models.Molecule method) Provenance (class in qcelemental.models)

Q

qcelemental (module) qcelemental.covalent_radii (module) qcelemental.molparse (module) qcelemental.periodic_table (module)

qcelemental.physical_constants (module) qcelemental.testing (module) Quantity() (in module qcelemental.constants) (qcelemental.physical_constants.PhysicalConstantsContext method) (qcelemental.PhysicalConstantsContext method)

R

raw_codata (in module qcelemental) (qcelemental.physical_constants.PhysicalConstantsContext attribute) (qcelemental.PhysicalConstantsContext attribute)

reconcile_nucleus (qcelemental.molparse attribute) run_comparison() (in module qcelemental.periodic_table)

S

scramble() (qcelemental.models.Molecule method) show() (qcelemental.models.Molecule method) string_representation() (in module qcelemental.constants) (in module qcelemental.covalentradii) (in module qcelemental.vdwradii) (qcelemental.covalent_radii.CovalentRadii method) (qcelemental.CovalentRadii method) (qcelemental.physical_constants.PhysicalConstantsContext method) (qcelemental.PhysicalConstantsContext method) (qcelemental.VanderWaalsRadii method)

T

tnm() (in module qcelemental.testing) to_A() (qcelemental.periodic_table.PeriodicTable method) to_atomic_number() (in module qcelemental.periodictable) (qcelemental.periodic_table.PeriodicTable method) to_E() (qcelemental.periodic_table.PeriodicTable method) to_element() (qcelemental.periodic_table.PeriodicTable method) to_file() (qcelemental.models.Molecule method) to_group() (in module qcelemental.periodictable) (qcelemental.periodic_table.PeriodicTable method) to_mass() (in module qcelemental.periodictable) (qcelemental.periodic_table.PeriodicTable method)

to_mass_number() (in module qcelemental.periodictable) (qcelemental.periodic_table.PeriodicTable method) to_name() (in module qcelemental.periodictable) (qcelemental.periodic_table.PeriodicTable method) to_period() (in module qcelemental.periodictable) (qcelemental.periodic_table.PeriodicTable method) to_schema() (in module qcelemental.molparse) to_string() (in module qcelemental.molparse) (qcelemental.models.Molecule method) to_symbol() (in module qcelemental.periodictable) (qcelemental.periodic_table.PeriodicTable method) to_Z() (qcelemental.periodic_table.PeriodicTable method)

U

units (qcelemental.Datum attribute)

ureg (qcelemental.physical_constants.PhysicalConstantsContext attribute) (qcelemental.PhysicalConstantsContext attribute)

V

validate_and_fill_chgmult() (in module qcelemental.molparse) ValidationError VanderWaalsRadii (class in qcelemental)

vdwr (in module qcelemental) (qcelemental.VanderWaalsRadii attribute) vdwradii (in module qcelemental)

W

WavefunctionProperties (class in qcelemental.models.results) write_c_header() (in module qcelemental.periodic_table) (qcelemental.covalent_radii.CovalentRadii method) (qcelemental.CovalentRadii method) (qcelemental.VanderWaalsRadii method)

Y

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

Z

Z (in module qcelemental) (qcelemental.periodic_table.PeriodicTable attribute)