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
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Equilibrium structures and vibrational frequencies for diatomic molecules. An assessment of the CCSDT-1 method, incorporating coupled-cluster single, double, and linearized triple excitations
โ Scribed by Gustavo E. Scuseria; Henry F. Schaefer III
- Book ID
- 107733089
- Publisher
- Elsevier Science
- Year
- 1988
- Tongue
- English
- Weight
- 453 KB
- Volume
- 148
- Category
- Article
- ISSN
- 0009-2614
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The analytic energy gradient of the coupled cluster single, double and linearized triple excitation method (CCSDT-I ) is formulated and computationally implemented. Explicit expressions are given for the closed-shell restricted Hartree-Fock reference case. The analytic CCSDT-1 gradient method scales