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 `