Spin-restricted open-shell coupled-cluster theory
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13.The problem originates from the fact that unlike for the truncated case projection of the Schrödinger equation on configuration no longer vanish.
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15.The reason is that the first-order interacting space is not closed with respect to the spin operator Some of the functions in the complementary space are therefore given as mixtures of quartet and sextet states.
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26.The spin-expectation value for the partially spin-adapted CCSD approach has been calculated according to Eqn. (45). Since the transformation from to involves for this CC scheme no product terms, the Λ equations consist only of the first term on the right-hand side of Eqn. (32) to Eqs. (41).
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