# 6.4.1.4.10. 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.

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 `