
diabatization
*************
Perform 2 state diabatization on adiabatic BSE states
The following table contains the defaults input options for the calculator, The default `OPTIONAL` means this option is switched off, if no input is given. 
`REQUIRED` arguments have to be specified, otherwise an error is thrown.

.. list-table::
   :header-rows: 1
   :widths: 30 20 15 15
   :align: center

   * - Property Name
     - Default Value
     - Description
     - Valid Input
   * - job_name
     - system
     - | Input file name without extension, also used for intermediate
       | files
     - 
   * - orb_file
     - system.orb
     - Input orb file with adiabatic states
     - 
   * - orb_file2
     - OPTIONAL
     - Input orb file with second adiabatic state for QMMM
     - 
   * - method
     - er
     - Method for diabatization
     - | [er
       | gmh
       | fcd]
   * - state_idx_1
     - 
     - State index 1
     - int+
   * - state_idx_2
     - 
     - State index 2
     - int+
   * - qmtype
     - singlet
     - Spin type of the BSE excitation
     - singlet triplet
   * - use_RI
     - true
     - Use RI for electron repulsion integrals
     - bool
   * - fragments.fragment.indices
     - REQUIRED
     - indices of atoms in this fragment, e.g. 1 3 13:17
     - 
   * - E1
     - 1.0
     - Adiabatic energy of stare 1 in case of QMMM
     - 
   * - E2
     - 1.0
     - Adiabatic energy of stare 3 in case of QMMM
     - 
.. note::
   An *xml* file containing the defaults for the `diabatization` calculator can be created via `-p diabatization -o FILENAME` command line options `
