WebMO - Computational chemistry on the WWW
Recent news

WebMO 17.0 is now available for free download!

WebMO 17.0 Pro and Enterprise have a variety of additional features and is available for purchase.

The WebMO app is now available for iOS and Android.

August 24, 2019

NBO6 / Gaussian / WebMO 15.002e Log Out | Topics | Search
Moderators | Edit Profile

WebMO Support Forum » Bug Reports » WebMO Version 15.X » NBO6 / Gaussian / WebMO 15.002e « Previous Next »

Author Message
Soren Eustis
Unregistered guest
Posted on Thursday, October 30, 2014 - 9:32 pm:   

It appears that WebMO is not properly parsing the NBO6 output. If I use the built-in WebMO (Gaussian) template for v 3 and simply modify the keyword [pop=(full,nbo6read)] and the additional input ($NBO6 ...), the job runs smoothly, but the java display of the parsed output has no occupancy data and the energies have the dreaded ********** output. On that note, is there any way to allow for sorting of NBO NHO and NBO output according to energy or occupation? Often the ordering is not as logical as one would like. Thank you.

Jmol/WebMO NBO6 Screenshot

Add Your Message Here
Post:
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.
Password:
E-mail:
Options: Post as "Anonymous"
Enable HTML code in message
Automatically activate URLs in message
Action:

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