Index

A

A (in module qcelemental) (qcelemental.periodic_table.PeriodicTable attribute) 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) 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) conversion_factor() (qcelemental.physical_constants.PhysicalConstantsContext method) (qcelemental.PhysicalConstantsContext method) 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) 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_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)

glossary (qcelemental.Datum attribute)

L

label (qcelemental.Datum attribute)

M

mass (in module qcelemental) (qcelemental.periodic_table.PeriodicTable attribute) module qcelemental qcelemental.covalent_radii qcelemental.molparse qcelemental.periodic_table qcelemental.physical_constants qcelemental.testing

Molecule (class in qcelemental.models) 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) NotAnElementError numeric (qcelemental.Datum attribute)

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

S

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_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) 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)