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The CIS method, namely configuration interaction involving only singly excited determinants, provides little electron correlation and this is largely of the nondynamic type. Thus CIS provides a correct zero-order description of the excited-state wave function and, in this respect, it is superior to the single determinental UHF method.
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Wherever possible calculations were carried out on singlet, rather than triplet, CS states because this was computationally less expensive. In fact, we found that the geometries obtained for the UHF triplet and singlet CS states of 2b were very similar thereby justifying our methodology.
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