eda
=====

This option defines how to perform an EDA calculation.

.. option:: type

   .. list-table::
      :stub-columns: 1
         
      * - Value
        - ``gks``  for generalized Kohn-Sham energy decomposition analysis (GKS-EDA).
      * - 
        - ``tso``  for block localized wavefunction energy decomposition analysis (TSO-EDA).
      * - 
        - ``mb_gks`` for many-body interaction GKS-EDA.
      * - 
        - ``mb_tso`` for many-body interaction TSO-EDA.


   Both GKS-EDA and TSO-EDA is available for intermolecular interaction analysis. Furthermore, combined with the many-body expansion scheme, two new methods, i.e. many-body GKS-EDA and many-body TSO-EDA, are available for the analysis of many-body interactions.

.. option:: frag

   This option defines the fragments' partition of an system. The format is:

    ``frag num_electrons spin_multiplicity atom_range``

   which is the same as the keyword ``frag`` in ``scfguess`` option. See :doc:`scfguess`.

.. option:: nobsse

   Do not do the Boys and Bernardi's counterposise (CP) correction for basis set superposition error (BSSE).
   The program does BSSE correction by default. You can use this keword to avoid it when you don't need to consider BSSE.

.. option:: tso_for_guess

   Do TSO calculation first for the initial guess of fragments' wavefunction, which is necessary for the case there are fragments with C∞ group symmetry such as an atom.
   For ``tso``` and ``mb_tso``, this is default. While for ``gks`` and ``mb_gks``, this is optional.

.. option:: mb_level

   .. list-table::
      :stub-columns: 1
      :widths: 5 20
   
      * - Value
        - An integer
      * - Default
        - 2

   Truncation level for many-body interaction analysis, i.e. ``mb_gks`` and ``mb_tso`` calculations.
   The value shouldn't be smaller than 2 and equal to or greater than the number of fragments.

   .. code-block:: bash
    :linenos:

    basis
        6-31g(d,p)
    end
    task
     eda b3lyp
    end
    mol
      O          1.38256001    -0.00063400     0.11472100
      H          1.71208000    -0.76407999    -0.37603301
      H          1.71037400     0.76871699    -0.36789301
      O         -1.50202596     0.00069200    -0.12218100
      H         -0.54590499    -0.00079900     0.05789000
      H         -1.92081702    -0.00430400     0.74571699
    end
    eda
      type gkseda
      frag 0 1 1-3
      frag 0 1 4-6
    end

   This job do an EDA calculation to analysis the interaction energy of two water molecules by GKS-EDA method.

qmmmeda
==========

This option defines how to perform an QM/MM-EDA calculation, which is used for analyzing solute (defined by QM region) - solution (defined by MM region) interactions.

.. option:: zero_charge_atoms

   .. list-table::
      :stub-columns: 1
      :widths: 5 20

      * - Value
        - Atom range
      * - Default
        - None

   Define the zero-charged atoms in MM region, one line for one EDA job. If set the charge of atoms specified to zero, they won't interact with the rest systems.

  .. code-block:: bash
   :linenos:

    task
      eda b3lyp/charmm
    end
    qmmmeda
      zero_charge_atoms 1-28 35 66-75
      zero_charge_atoms 66-75 82-96
    end

.. option:: zero_charge_resid

   .. list-table::
      :stub-columns: 1
      :widths: 5 20
   
      * - Value
        - Residue range
      * - Default
        - None

   Another way to define the zero-charged part in MM region by spcecified the residues' indices, one line for one EDA job. The zero-charged part won't interact with the rest systems.

   .. code-block:: bash
    :linenos:

    task
      eda b3lyp/charmm
    end
    qmmmeda
      zero_charge_resid 1-3 5 8-9
      zero_charge_resid 12-15 17 20
    end