.. tip::
    All input files can be downloaded: :download:`Files <https://zhjun-sci.com/qbics/input_library/keywords-msdft.tar.gz>`.

msdft
======

.. contents::
   :local:

This option controls the multi-state DFT (MSDFT) calculation.

Options
------------

.. option:: single_ex

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

   XXXX

.. option:: double_ex

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

   XXXX

.. option:: neno

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

   XXXX

.. option:: file

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

   XXXX   

.. option:: a_single_ex

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

   XXXX

.. option:: b_single_ex

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

   XXXX

.. option:: atob

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

   XXXX

.. option:: btoa

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

   XXXX

.. option:: mo_reorder

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

   XXXX

.. option:: reference

   .. list-table::
      :stub-columns: 1
      :widths: 5 20
   
      * - Value
        - ``low_spin`` XX
      * - 
        - ``high_spin`` XX
      * - Default
        - 

   XXXX   

.. option:: optimization

   .. list-table::
      :stub-columns: 1
      :widths: 5 20
   
      * - Value
        - ``none`` XX
      * - 
        - ``tso`` XX        
      * - Default
        - XX

   XXXX   

Theoretical Background
--------------------------------

你愿意写多少就写多少


Input Examples
--------------------   

Example: 你可以大概写个例子
^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^

.. code-block:: bash
    :caption: pcm-1.inp
    :linenos:
    
    basis
        cc-pvdz
    end
    
    pcm
         solvent aniline # Use aniline as solvent.
    end
    
    mol
      C                 -0.43654823    1.13197968    0.00000000
      H                 -0.07987539    1.63637787    0.87365150
      H                 -0.07987539    1.63637787   -0.87365150
      H                 -1.50654823    1.13199286    0.00000000
     Cl                  0.15009830   -0.52737135    0.00000000
    end
    
    task
         msdft b3lyp
    end