| 5:56:03 PM PDT - Tue, Apr 19th 2016 |
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Hello,
I am trying to model the entire Luminol, OH-, and hydrogen peroxide reaction step by step. However, I am new to nwchem and am not sure how to model molecules with multiple charges on different atoms in the molecule. The reaction I am trying to model can be seen here:
Luminol reaction
I am trying to model the fist Dainion right now but don't know how to handle the multiplicity.
can anyone help me make the input file? I want to do a geometry opt first and then an energy calculation.
Thank you!
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