|Posted on Monday, February 18, 2013 - 5:29 pm: |
With Webmo 12.1 and G09 or NWchem 6.1 or MOPAC2012, when I run a Molecular Orbital, or Energy job, I am not able to see charges when I open Preferences, Display, Labels and request Charge. I do see Index and Symbol. Any ideas?
Post Number: 335
|Posted on Tuesday, February 19, 2013 - 11:17 am: |
FYI, only non-zero charges show up. And the "charges" you are requesting are the FORMAL charges, not the calculated partial charges. The latter can be viewed by clicking on the "Partial charge" property in the "Calculated Properties" list.
|Posted on Tuesday, February 19, 2013 - 1:12 pm: |
I should read the user's manual - clicking the little magnifying glass icon within the Partial Charges box changes to a nice display with each atom having its calculated partial charge to 3 decimal places, and colored red or blue for negative or positive.