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.

December 12, 2019

ED and ESP surfaces from NWChem DFT jobs Log Out | Topics | Search
Moderators | Edit Profile

WebMO Support Forum » Bug Reports » WebMO Version 17.X » ED and ESP surfaces from NWChem DFT jobs « Previous Next »

Author Message
John Keller
Unregistered guest
Posted on Monday, October 16, 2017 - 3:47 am:   

It seems that WebMO is not correctly displaying the ED or ESP surfaces calculated by NWChem with various DFT methods. Surfaces from Gaussian and GAMESS jobs are displayed correctly. See jobs 333575 through 333579 on the demo server.
JR Schmidt
Moderator
Username: Schmidt

Post Number: 567
Registered: 11-2006
Posted on Monday, October 16, 2017 - 9:44 am:   

John,

I just looked at these same jobs on the demo server and they work fine for me (both ED and ESP). Can you elaborate?
John Keller
Unregistered guest
Posted on Monday, October 16, 2017 - 12:44 pm:   

HI JR,
Thanks for looking at this. See the attached PDF
application/pdfScreen shots of various ESP surfaces
ESPsurfaceinWebMO-G09vsNWC.pdf (422.9 k)

John K.
John Keller
Unregistered guest
Posted on Wednesday, November 15, 2017 - 2:26 am:   

All, JR Schmidt provided a solution for this. If this is an issue for you, contact me for the code. You can get my email address, and test this solution, by visiting https://chem2.uaf.edu/facilities/WebMO/ . For directions on how to log on as guest, go down the page to "How to log on and do a small NWChem job".
John

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