
partialcharges
**************
Tool to derive partial charges from QM results stores in serialized file
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
   * - esp2multipole.state
     - n2s1
     - ground-,excited or transitionstate
     - 
   * - esp2multipole.method
     - CHELPG
     - Method to use derive partial charges
     - | CHELPG
       | mulliken
       | loewdin
   * - esp2multipole.gridsize
     - fine
     - | Grid accuracy for numerical integration within CHELPG
       | and GDMA
     - | coarse
       | medium
       | fine
       | xfine
       | xcoarse
   * - esp2multipole.constraints.region.indices
     - REQUIRED
     - indeces of atoms in this fragment, e.g. 1 3 13:17
     - 
   * - esp2multipole.constraints.region.charge
     - 
     - charge of region
     - 
   * - esp2multipole.constraints.pair
     - 
     - | Constraint where two atoms have to have the same charge,
       | give atom indeces e.g. 1,2
     - 
   * - esp2multipole.svd.conditionnumber
     - 1e-9
     - Condition number under which inverses are dropped
     - float+
   * - job_name
     - system
     - | Input file name without extension, also used for intermediate
       | files
     - 
   * - input
     - OPTIONAL
     - orbfile to read from, otherwise use job_name
     - 
   * - output
     - OPTIONAL
     - mps to write to, otherwise use job_name
     - 
.. note::
   An *xml* file containing the defaults for the `partialcharges` calculator can be created via `-p partialcharges -o FILENAME` command line options `
