| 8:09:01 AM PST - Sun, Nov 3rd 2019 |
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So I am new to NWchem and am trying to do CDFT calculations. I have been having some trouble with my systems so I thought it would be best to try something like electron transfer between two Anthracene molecules. I calculated movecs for electron transfer between two Anthracene molecules at 4 angstroms. I copied the movecs from these two seperate calculations to a new directory for doing the electronic coupling calculation. So with the movecs of the AminusA(left) -> AAminus (right) I tried to used the ET module to calculate the coupling. From my understanding of reading the manual the only inputs needed for running the ET model are the movecs. Here is what my input was.
et
vectors reactants left.movecs
vectors products right.movecs
end
task scf et
When I run this I get the error message.
et_calc: no geometry
What have I done wrong and what is the meaning of this error?
I am using 6.8.1.
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