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Updated: Aug 9, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Tailored coupled cluster singles and doubles method applied to calculations on molecular structure and harmonic
Osamu Hino1, Tomoko Kinoshita, Garnet Kin-Lic Chan
1Department of Chemistry and Chemical Biology, Cornell University, Ithaca, New York 14853-1301, USA. oh32@cornell.edu
Abstract:
To assess the separation of dynamic and nondynamic correlations and orbital choice, we calculate the molecular structure and harmonic vibrational frequencies of ozone with the recently developed tailored coupled cluster singles and doubles method (TCCSD). We employ the Hartree-Fock and complete active space (CAS) self-consistent field (SCF) orbitals to perform TCCSD calculations. When using the Hartree-Fock orbitals, it is difficult to reproduce the experimental vibrational frequency of the asymmetric stretching mode. On the other hand, the TCCSD based on the CASSCF orbitals in a correlation consistent polarized valence triple zeta basis yields excellent results with the two symmetric vibrations differing from the experimental harmonic values by 2 cm(-1) and the asymmetric vibration differing by 9 cm(-1).
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