| 8:51:16 AM PDT - Thu, Apr 24th 2014 |
|
Hi Neo,
The DFT module assumes by default that you are performing a closed shell calculation. However, neutral OH has 9 electrons and hence there is no way to make a closed shell wavefunction out of this. Depending on what problem you want to solve you can either add a charge, for example, add
charge -1
to create an OH-, specify a spin multiplicity, for example,
dft
...
odft
mult 2
end
to tell the code to do an unrestricted doublet DFT calculation. I hope this helps.
Huub
|