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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.



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

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