dipole moment

the script we need is dipole.py which can be found in repESP/scripts directory
this script calculates the dipole moment based on information from NBO or other charges
use "dipole.py -h" to obtain more information
we need 3 basic arguments,

input charge type= "list" the charges are in a text file (ie from resp/average) or the name the raw charges to be extracted

intput charge file = file to extract charges from this can be a gaussian.log file or the text file if you have used resp

esp file = name of file with the esp fitting points, this is only used to determine the geometry ie xyz coords

     1  C    0.174709
     2  H    0.056552
     3  H   -0.008412
     4  H   -0.008391
     5  O   -0.605637
     6  H    0.391179

dipole.py mk ch3oh_mk.log ch3oh_mk.esp
X:    0.818605
Y:   -1.485325
Z:   -0.000097
TOT:  1.695967

 0.107929  0.030521  0.030521  0.030521 -0.588728  0.389236

dipole.py list resp_mk_charges.txt ch3oh_mk.esp
X:    0.807061
Y:   -1.788265
Z:    0.000018
TOT:  1.961948