Tailored coupled cluster singles and doubles method applied to calculations on molecular structure and harmonic vibrational frequencies of ozone
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).
© 2006 American Institute of Physics. Received 16 November 2005; accepted 3 February 2006; published online 20 March 2006. This work was supported in part by U.S. Army Research Office under MURI (Contract No. C00005071-4). We also appreciate Professor Aoyagi and the staff at the computing and communications center, Kyushu University in Japan for allowing us to perform some calculations on the workstation they administer.
Published - 1_2E2180775.pdf