I have a dimer of my material and oxygen that is parallel to the material. i want to restrict the oxygen in the dimer as triplet state. All I think is using ONIOM and put oxygen as the lower layer with multiplicity = 3 and my material as high layer with multiplicity =1. I want to see the changing when the material get contact to oxygen and their interaction. Is this right?
#p opt oniom(b3lyp/6-31g(d,p):b3lyp/6-31g(d,p)) scf=maxcycle=1000
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0 3 0 1 0 1
Thank you
because this change, the outer layer is triplet or want to prevent the contamination of spin in the nucleus
Hello Thao
I recommend to use constrain DFT (CDFT). By CDFT, you can force oxygen molecule in dimer to have triplet state. This ability is in NWchem and Qchem software.
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