CAS-SCFComplete Active Space Self-Consistent Field
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Subsequently, this high-spin wavefunction was used as a guess for the CAS-SCF treatment to obtain the solutions for the other low-lying states of different multiplicity.
The closed-shell nature of these structures is clear, and this can be confirmed by CAS-SCF calculations (not reported in the present work).
Things are different for the ionic (as revealed by the CAS-SCF wavefunction) states that in graphene nanoislands lie systematically above the magnetic manifold.