.. _model:

---------------------
model
---------------------

.. list-table:: Model Keywords
   :header-rows: 1

   * - Keyword
     - Type
     - Brief
   * - :ref:`method`
     - Method
     - Method.
   * - :ref:`basis`
     - std::string
     - Primary basis set to use.
   * - :ref:`aux_basis`
     - std::optional<std::string>
     - Auxiliary basis sets for RI calculations.
   * - :ref:`standard_orientation`
     - StandardOrientation
     - Rotate the system to be centered around 
   * - :ref:`force_cartesian_basis_sets`
     - bool
     - Will ignore the spherical harmonic specified in the basis set definition and force all the basis functions to be cartesian.

.. _method:

method
^^^^^^

Method used to execute the calculation. Options are:

 - RestrictedHF
 - UnrestrictedHF
 - RestrictedRIMP2

.. _basis:

basis
^^^^^

Primary basis set to use. The list of supported basis sets is in :ref:`supported_basis_sets`.

.. _supported_basis_sets: 
Supported basis sets
"""""""""""""""""""""

* 3-21G
* 4-31G
* 5-21G
* 6-21G
* 6-311G
* 6-311G**-RIFIT
* 6-31G
* 6-31G(2df,p)
* 6-31G(3df,3pd)
* 6-31G*
* 6-31G**-RIFIT
* 6-31G**
* 6-31+G
* 6-31+G*
* 6-31+G**
* 6-31++G
* 6-31++G*
* 6-31++G**
* STO-2G
* STO-3G
* STO-4G
* STO-5G
* STO-6G
* aug-cc-pVDZ / RIFIT
* aug-cc-pVTZ / RIFIT
* cc-pVDZ / RIFIT 
* cc-pVTZ / RIFIT
* def2-SVP / RIFIT
* def2-SVPD / RIFIT
* def2-TZVP / RIFIT
* def2-TZVPD / RIFIT
* def2-TZVPP / RIFIT
* def2-TZVPPD / RIFIT
* pcseg-0
* pcseg-1

.. _aux_basis:

aux_basis
^^^^^^^^^

Auxiliary basis sets for RI calculations.

.. _standard_orientation:

standard_orientation
^^^^^^^^^^^^^^^^^^^^

Select the type of standard orientation to be applied to the system. Options are:

 - "FullSystem"
 - "None"
 - "PerFragment"

The PerFragment option will rotate each fragment, this can lead to inconsistencies when performing the dimer, trimer, and tetramer corrections. Be careful with this options! 

.. _force_cartesian_basis_sets:

force_cartesian_basis_sets
^^^^^^^^^^^^^^^^^^^^^^^^^^

Use the cartesian representation for higher angular momentum functions. For example, the components of a d orbital will be: 

:math:`x^2, xy, xz, y^2, yz, z^2`