Vertical excitation energies obtained with state-specific multi-reference coupled cluster (MRCC) methods are reported for the ozone molecule. Using state-specific MRCC non-iterative methods with singles, doubles, and non-iterative triples (MRCCSD(T)) we obtain 4.40 eV for the challenging doubly excited 21A1 state when using a reliable model space. This estimate is in good agreement with experiment (4.5 eV). We also compare our MRCC results with the excitation energies obtained with high-order equation-of-motion coupled cluster methods
Revised: July 31, 2013 |
Published: December 7, 2012
Citation
Bhaskaran-Nair K., and K. Kowalski. 2012.Note: Excited State Studies of Ozone using State-Specific Multireference Coupled Cluster Methods.Journal of Chemical Physics 137, no. 21:Article No. 216101.PNNL-SA-90742.doi:10.1063/1.4769775