A benchmark coupled-cluster single, doub
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John D. Watts; John F. Stanton; Rodney J. Bartlett
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Article
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1991
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Elsevier Science
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English
β 403 KB
We. report a benchmark calculation of the structure and harmonic vibrational frequencies of the ozone molecule using the full coupled-cluster single, double, and tripleexcitation model (CCSDT) with a DZP basis set. The resultsoffer a definitive reference for assessing the accuracy of methods which a