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The top documents tagged [spin contamination]
Given a set of k orthonormal spatial orbitals (MO) { i }, i=1,...k RHF and UHF formalisms 2k spin-orbitals: i, i=1,...,2k unrestricted MOs unrestricted
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Given a set of k orthonormal spatial orbitals (MO) { i }, i=1,...k
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