QCEngine
========
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Quantum chemistry program executor and IO standardizer ([QCSchema](https://github.com/MolSSI/QCSchema)) for quantum chemistry.

# Example

A simple example of QCEngine's capabilities is as follows:

```python
>>> 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:

```python
>>> ret = qcng.compute(inp, "psi4")
```

The results contain a complete record of the computation:


```python
>>> 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](https://molssi.github.io/QCEngine/) for more information.

# License

BSD-3C. See the [License File](LICENSE) for more information.

A compute wrapper for Quantum Chemistry. 

qcengine

bennybp

dotsdl

lnaden

loriab

molssi

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qcengine

QCEngine

Example

License

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