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• W2002144809 abstract "We report a benchmark calculation of the structure and harmonic vibrational frequencies of the ozone molecule using the full coupled-cluster single, double, and triple excitation model (CCSDT) with a DZP basis set. The results offer a definitive reference for assessing the accuracy of methods which approximate the effects of T3. For the bending and symmetric stretching frequencies, CCSD(T), CCSDT-2, and CCSDT-3 all give results close to CCSDT. For the asymmetric stretching frequency, however, the values predicted by the CCSD(T) and CCSDT-2 models are respectively about 100 cm−1 lower and higher than the CCSDT value, while the CCSDT-3 value exceeds the CCSDT value by 41 cm−1. It is suggested that effects of connected quadruple excitations (T4) and higher cluster operators may have a significant effect on the asymmetric stretching frequency." @default.
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• W2002144809 date "1991-04-01" @default.
• W2002144809 modified "2023-10-03" @default.
• W2002144809 title "A benchmark coupled-cluster single, double, and triple excitation (CCSDT) study of the structure and harmonic vibrational frequencies of the ozone molecule" @default.
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• W2002144809 doi "https://doi.org/10.1016/0009-2614(91)87004-u" @default.
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