averaging charges
- we use average.py found in resESP/scripts directory
- this average charges according to atom equivalence information from 'respin' files
- this script requires the use of the two resp files
- for instructions run with -h argument "average.py -h"
- required arguments are
- input charge type=name the charges to be extracted options are 'mulliken', 'nbo', 'aim', 'mk', 'chelp', 'chelpg', 'hly', or 'list' if the charges are to be provided from a text file
- input charge file = file to extract charges from this can be a gaussian.log file or a text file if you have used resp
- then add -o file to direct the output to a named file "-o filename"
average.py nbo ch3oh_nbo.log -o ch3oh_nbo_average.txt
- you should see an output like this
Please check if the following RESP input is what you want:
Atom 1: C
Atom 2: H
Atom 3: H , equivalenced to atom 2
Atom 4: H , equivalenced to atom 2
Atom 5: O
Atom 6: H
No charges vary by more than the threshold of 0.05
- this will produce a file ch3oh_nbo_average.txt which looks like the following
- here the 3 H charges have been averaged
-0.185620 0.152337 0.152337 0.152337 -0.711720 0.440330
- compare this to the original NBO charges
-0.18562 0.16839 0.14431 0.14431 -0.71172 0.44033
