Vertical excitation energies obtained with state-specific multi-reference coupled cluster (MRCC) methods are reported for the low-lying singlet and triplet excited of the ozone molecule. The MRCC results are also compared with those obtained with high-order equation-of-motion coupled cluster methods.

Topics
Ab-initio methods, Slater determinant, Coupled-cluster methods, Excitation energies, Potential energy surfaces, Multi-reference configuration interaction, Self consistent field methods, Hamiltonian mechanics, Air pollution, Materials
© 2012 American Institute of Physics.
2012
American Institute of Physics
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