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Updated documentation with auto-rotor-symmetry determination
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alongd committed Jan 3, 2019
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6 changes: 4 additions & 2 deletions documentation/source/users/arkane/input.rst
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Expand Up @@ -306,8 +306,10 @@ scan in the following format::

The ``Energy`` can be in units of ``kJ/mol``, ``J/mol``, ``cal/mol``, ``kcal/mol``, ``cm^-1`` or ``hartree``.

The ``symmetry`` parameter will usually equal either 1, 2 or 3. Below are examples of internal rotor scans with these
commonly encountered symmetry numbers. First, ``symmetry = 3``:
The ``symmetry`` parameter will usually equal either 1, 2 or 3. It could be determined automatically by Arkane
(by simple not specifying it altogether), however it is always better to explicitly specify it if it is known. If it is
determined by Arkane, the log file will specify the determined value and what it was based on. Below are examples of
internal rotor scans with these commonly encountered symmetry numbers. First, ``symmetry = 3``:

.. image:: symmetry_3_example.png

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6 changes: 4 additions & 2 deletions documentation/source/users/arkane/input_pdep.rst
Original file line number Diff line number Diff line change
Expand Up @@ -351,8 +351,10 @@ scan in the following format::

The ``Energy`` can be in units of ``kJ/mol``, ``J/mol``, ``cal/mol``, ``kcal/mol``, ``cm^-1`` or ``hartree``.

The ``symmetry`` parameter will usually equal either 1, 2 or 3. Below are examples of internal rotor scans with these
commonly encountered symmetry numbers. First, ``symmetry = 3``:
The ``symmetry`` parameter will usually equal either 1, 2 or 3. It could be determined automatically by Arkane
(by simple not specifying it altogether), however it is always better to explicitly specify it if it is known. If it is
determined by Arkane, the log file will specify the determined value and what it was based on. Below are examples of
internal rotor scans with these commonly encountered symmetry numbers. First, ``symmetry = 3``:

.. image:: symmetry_3_example.png

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