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fixed bug in S^2
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@ -272,7 +272,7 @@ subroutine print_GHFspin(nBas, nBas2, nO, C, S)
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Sz = 0.5d0 * (Na - Nb)
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Sz2 = Sz*Sz + nonco_z
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S2 = 0.5d0 * (Na + Nb) * (Sz + 1.d0) + nonco_z + contam_ghf
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S2 = Sz2 + 0.5d0 * (Na + Nb) + contam_ghf
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print *, 'Sz, Sz^2 = ', Sz, Sz2
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print *, 'S^2 = ', S2
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