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Coupled cluster methods with full inclusion of quadruples (T4) are not yet applicable to O3 frequencies, but a recently proposed noniterative quadruples method [CCSDT(Qf)] offers an ∼n7 evaluation. We report large basis set results for O3’s structure and harmonic vibrational frequencies, improving agreement with experiment over CCSDT.
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Kucharski et al. (1999) studied this question.
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