A compute wrapper for Quantum Chemistry.
Project description
QCEngine
Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry.
Example
A simple example of QCEngine's capabilities is as follows:
>>> import qcengine as qcng >>> import qcelemental as qcel >>> mol = qcel.models.Molecule.from_data(""" O 0.0 0.000 -0.129 H 0.0 -1.494 1.027 H 0.0 1.494 1.027 """) >>> inp = qcel.models.AtomicInput( molecule=mol, driver="energy", model={"method": "SCF", "basis": "sto-3g"}, keywords={"scf_type": "df"} )
These input specifications can be executed with the compute
function along with a program specifier:
>>> ret = qcng.compute(inp, "psi4")
The results contain a complete record of the computation:
>>> ret.return_result -74.45994963230625 >>> ret.properties.scf_dipole_moment [0.0, 0.0, 0.6635967188869244] >>> ret.provenance.cpu Intel(R) Core(TM) i7-7820HQ CPU @ 2.90GHz
See the documentation for more information.
License
BSD-3C. See the License File for more information.
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