Community Slack
GitHub
QCElemental
QCEngine
QCFractal
QCPortal
Documentation
Examples
QCElemental
QCEngine
QCFractal
QCPortal
MolSSI Database
QCElemental
stable
Getting Started
Install QCElemental
Quantities
Physical Constants
Periodic Table
Covalent Radii
van der Waals Radii
QCSchema Models
Overview
Molecule
AtomicResult
Common
Developer Documentation
QCElemental API
Changelog
QCElemental
Docs
»
Index
Edit on GitHub
Index
A
|
B
|
C
|
D
|
E
|
F
|
G
|
L
|
M
|
N
|
P
|
Q
|
R
|
S
|
T
|
U
|
V
|
W
|
Y
|
Z
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)
Read the Docs
v: stable
Versions
latest
stable
Downloads
pdf
html
epub
On Read the Docs
Project Home
Builds
Free document hosting provided by
Read the Docs
.