I am working on an aromatic system of five membered heteroatom compound like methyl pyrrole. When I was calculating single point energy of Transition states for both additions by Cl-atom and H-abstractions by Cl-atom, I have found Spin contamination. This means S^2(i.e., sqrt s(s+1))-value was more than 0.75 in CCSD(T) calculation. Though DFT calculations do not lead any of this spin contamination. Can anyone encounter this type of problems. Please provide the solution how to solve this spin contamination problem in particularly CCSD(T) methods.
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