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document extended uhf flag for oniom #140

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11 changes: 11 additions & 0 deletions source/oniom.rst
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Expand Up @@ -137,6 +137,17 @@ flags

> xtb <geometry_file> --oniom <orca/turbomole>:<xtb> <inner_region> --chrg <inner_region_charge>:<system_charge>

\--uhf 'int:int':
extension of the classical ``--uhf`` flag, allows to specify unpaired electrons for inner region and whole molecule as **inner_region_uhf:system_uhf**. If only one value is given, it is used as **system_uhf**, and the **inner_region_uhf** automatically.

.. note::
If **inner_region_uhf** is specified in the external input format file(``*.inp`` or ``control``), one has to provide the same charge to the ``xtb`` as:

.. code-block:: sh

> xtb <geometry_file> --oniom <orca/turbomole>:<xtb> <inner_region> --uhf <inner_region_uhf>:<system_uhf>



\--cut:
write the geometry of the specified inner region without performing any calculations. Note that hydrogen-linked atoms are not present, due to the absence of the Wiberg bond orders. In addition, this procedure can be used to test the abovementioned automatic inner region charge determination.
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