excitoncoupling
***************
Exciton couplings from serialized orbital files
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
     - | Output file name without extension, also used for intermediate
       | files
     - 
   * - use_classical
     - false
     - | Calculate Couplings from classical charges instead of
       | ab-initio
     - bool
   * - mpsA
     - A.mps
     - classical transition charges for segment A
     - 
   * - mpsB
     - B.mps
     - classical transition charges for segment B
     - 
   * - bsecoupling.spin
     - all
     - Spin type for couplings
     - | singlet
       | triplet
       | all
   * - bsecoupling.degeneracy
     - 0
     - Criterium for the degeneracy of two levels
     - float
   * - bsecoupling.use_perturbation
     - true
     - Output coupling via perturbation theory as value
     - bool
   * - bsecoupling.moleculeA.states
     - 5
     - Number of excitons considered
     - int+
   * - bsecoupling.moleculeA.occLevels
     - 5
     - occupied levels for CTstates
     - int+
   * - bsecoupling.moleculeA.unoccLevels
     - 5
     - unoccupied levels for CTstates
     - int+
   * - bsecoupling.moleculeB.states
     - 5
     - Number of excitons considered
     - int+
   * - bsecoupling.moleculeB.occLevels
     - 5
     - occupied levels for CTstates
     - int+
   * - bsecoupling.moleculeB.unoccLevels
     - 5
     - unoccupied levels for CTstates
     - int+
   * - orbitalsA
     - A.orb
     - Serialized orbitals file
     - 
   * - orbitalsB
     - B.orb
     - Serialized orbitals file
     - 
   * - orbitalsAB
     - AB.orb
     - Serialized orbitals file
     - 
.. note::
   An *xml* file containing the defaults for the `excitoncoupling` calculator can be created via `-p excitoncoupling -o FILENAME` command line options `