WebMO - Computational chemistry on the WWW
Recent news

WebMO 15.0 is now available for free download!

WebMO 15.0 Pro and Enterprise have a variety of additional features and is available for purchase.

The WebMO app for iPad/iPhone is now available on the App Store.

March 31, 2020

Trouble with IRC calculation Log Out | Topics | Search
Moderators | Edit Profile

WebMO Support Forum » Running WebMO Jobs » Other » Trouble with IRC calculation « Previous Next »

Author Message
Kent Davis
Unregistered guest
Posted on Wednesday, February 24, 2010 - 6:00 pm:   

I'm running into a problem with IRC calculations with WebMO and gamess. Gamess works fine for the calculations from the command line but WebMO IRC jobs quit after setting up the job and listing the job parameters with a message that
I have successfully done IRC calcs in the past on this machine with WebMO but all attempts now fail. Any thoughts on where I should look to fix this would be appreciated.
JR Schmidt
Username: Schmidt

Post Number: 145
Registered: 11-2006
Posted on Thursday, February 25, 2010 - 4:45 pm:   

This appears to be a new GAMESS variable. Simply add the line:
$ENV{'TRAJECT'} = $output_file.".trj";
to run_gamess.cgi, near the similar lines.
Gary Washington
Unregistered guest
Posted on Thursday, April 16, 2015 - 11:09 am:   

I am running IRC calculation using openmopac in webmo and I see the documentation says that it is possible to animate the reaction path. I would like to know how to get webmo to show the IRC result as an animated path.
JR Schmidt
Username: Schmidt

Post Number: 455
Registered: 11-2006
Posted on Thursday, April 16, 2015 - 6:18 pm:   


Can you send me an output file from the job (schmidt@webmo.net)? Recent versions of MOPAC have started output less data, and thus such an animation may not be possible. But I'll take a look.

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