QCSchema Support

Integration with the QCArchive infrastructure.

This module provides a way to translate QCSchema or QCElemental Atomic Input into a format understandable by the dftd3 API which in turn provides the calculation results in a QCSchema compatible format.

Supported keywords are

Keyword	Default	Description
level_hint	None	Dispersion correction level
params_tweaks	None	Optional dict with the damping parameters
pair_resolved	False	Enable pairwise resolved dispersion energy

Allowed level hints are "d3bj", "d3zero", "d3bjm"/"d3mbj", "d3mzero"/"d3zerom", and "d3op".

The params_tweaks dict contains the damping parameters, at least s8, a1 and a2 must be provided for rational damping, while s8 and rs6 are required in case of zero damping.

Parameters for (modified) rational damping are:

Tweakable parameter	Default	Description
s6	1.0	Scaling of the dipole-dipole dispersion
s8	None	Scaling of the dipole-quadrupole dispersion
s9	1.0	Scaling of the three-body dispersion energy
a1	None	Scaling of the critical radii
a2	None	Offset of the critical radii
alp	14.0	Exponent of the zero damping (ATM only)

Parameters for (modified) zero damping are:

Tweakable parameter	Default	Description
s6	1.0	Scaling of the dipole-dipole dispersion
s8	None	Scaling of the dipole-quadrupole dispersion
s9	1.0	Scaling of the three-body dispersion energy
rs6	None	Scaling of the dipole-dipole damping
rs8	1.0	Scaling of the dipole-quadrupole damping
alp	14.0	Exponent of the zero damping
bet	None	Offset for damping radius (modified zero damping)

Parameters for optimized power damping are:

Tweakable parameter	Default	Description
s6	1.0	Scaling of the dipole-dipole dispersion
s8	None	Scaling of the dipole-quadrupole dispersion
s9	1.0	Scaling of the three-body dispersion energy
a1	None	Scaling of the critical radii
a2	None	Offset of the critical radii
alp	14.0	Exponent of the zero damping (ATM only)
bet	None	Power for the zero-damping component

Note

input_data.model.method with a full method name and input_data.keywords[“params_tweaks”] cannot be provided at the same time. It is an error to provide both options at the same time.

Example

>>> from dftd3.qcschema import run_qcschema
>>> import qcelemental as qcel
>>> atomic_input = qcel.models.AtomicInput(
...     molecule = qcel.models.Molecule(
...         symbols = ["O", "H", "H"],
...         geometry = [
...             0.00000000000000,  0.00000000000000, -0.73578586109551,
...             1.44183152868459,  0.00000000000000,  0.36789293054775,
...            -1.44183152868459,  0.00000000000000,  0.36789293054775
...         ],
...     ),
...     driver = "energy",
...     model = {
...         "method": "TPSS-D3(BJ)",
...     },
...     keywords = {},
... )
...
>>> atomic_result = run_qcschema(atomic_input)
>>> atomic_result.return_result
-0.00042042440936212056