WebMO - Computational chemistry on the WWW
Recent news

WebMO 13.0 is now available for free download!

WebMO 13.0 Pro and Enterprise have a variety of additional features and is available for purchase.

WebMO can now build bulk, periodic (1D, 2D, 3D) materials. Periodic calculations are supported in Gaussian, PWSCF, and VASP!

March 31, 2020

Displaying charge labels Log Out | Topics | Search
Moderators | Edit Profile

WebMO Support Forum » Running WebMO Jobs » View Results » Displaying charge labels « Previous Next »

Author Message
John Keller
Unregistered guest
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?
JR Schmidt
Username: Schmidt

Post Number: 335
Registered: 11-2006
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.
John Keller
Unregistered guest
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.

Add Your Message Here
Username: Posting Information:
This is a public posting area. Enter your username and password if you have an account. Otherwise, enter your full name as your username and leave the password blank. Your e-mail address is optional.
Options: Post as "Anonymous"
Enable HTML code in message
Automatically activate URLs in message

Topics | Last Day | Last Week | Tree View | Search | Help/Instructions | Program Credits Administration