|Posted on Tuesday, February 01, 2005 - 1:52 pm: |
All of my attempts to perform calculations on cyclic trihydrogen fail. Any suggestions?
|Posted on Tuesday, February 01, 2005 - 2:44 pm: |
This is a 3-electon system (assuming its not charged), so it must be a triplet state. Make sure you are correctly specifying this in your input file.
|Posted on Thursday, February 03, 2005 - 11:27 am: |
I didn't consider the electrons... Unfortunately, that didn't fix it. Any other thoughts?