WebMO - Computational chemistry on the WWW
Recent news

WebMO 7.0 is now available for free download!

WebMO 7.0 Pro has a variety of additional features and is available for purchase.

WebMO supports Windows, Mac, and Unix web browsers.

August 24, 2019

Z-matrix editor, gamess Log Out | Topics | Search
Moderators | Edit Profile

WebMO Support Forum » Running WebMO Jobs » Job Options » Z-matrix editor, gamess « Previous Next »

Author Message
miannone
Unregistered guest
Posted on Thursday, July 26, 2007 - 11:47 pm:   

I read in this forum that coordinate scans are not possible with GAMESS. Are any of the z-matrix editor features available? For example, is it possible to fix one or more coordinates in a geometry optimization calculation, using GAMESS? Thanks.
JR Schmidt
Moderator
Username: Schmidt

Post Number: 20
Registered: 11-2006
Posted on Friday, July 27, 2007 - 9:25 am:   

Currently neither scanning or fixing a coordinate is possible with the z-matrix editor on conjunction with GAMESS.

GAMESS does not currently support coordinate scans (at least not in general internal coordinates), thus this is not possible.

Evidently GAMESS does now support holding internal coordinates fixed during an optimization, but this has not been implemented withing WebMO. I will try and add this in a future release.

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