WebMO - Computational chemistry on the WWW
Recent news

WebMO 9.1 is now available for free download!

WebMO 9.1 Pro and Enterprise have a variety of additional features and is available for purchase.

WebMO can now be installed on Windows, Mac, and Unix servers!

December 12, 2019

Triplet Oxygen MOs Log Out | Topics | Search
Moderators | Edit Profile

WebMO Support Forum » Running WebMO Jobs » View Results » Triplet Oxygen MOs « Previous Next »

Author Message
Pete Smith
Unregistered guest
Posted on Monday, February 23, 2009 - 1:48 pm:   

I know I'm missing something easy becauase I used to do this all the time...

I'm trying to calculate the molecular orbitals for triplet oxygen using MOPAC2007 and WinGAMESS. The MOPAC calculation will finish, but no calculated values show up in the View Job. The GAMESS calculation fails (with and without Cartesian Axes checked). I've included the two Raw Output files.

Thoughts?

Cheers,
Pete

text/plainRaw Output MOPAC
O2 MOPAC2007.txt (2.6 k)
text/plainRaw Output GAMESS
O2 GAMESS.txt (7.3 k)
JR Schmidt
Moderator
Username: Schmidt

Post Number: 80
Registered: 11-2006
Posted on Monday, February 23, 2009 - 5:00 pm:   

A UHF calc is need, since it is not a singlet.

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