|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.
Post Number: 80
|Posted on Monday, February 23, 2009 - 5:00 pm: |
A UHF calc is need, since it is not a singlet.