期刊
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
卷 2, 期 10, 页码 2067-2073出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/b000224k
关键词
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The MR-AQCC (multireference averaged quadratic coupled cluster) and the MR-ACPF (multireference averaged coupled pair functional) methods can be considered as size-extensivity corrected MR-CISD procedures. So far, they have been applied mostly to ground state calculations of a given symmetry. By formulating MR-AQCC and MR-ACPF in terms of a diagonal shift to the Hamiltonian this restriction is removed. In order to compute transition moments, linear response theory (LRT) is used since there is no wavefunction defined within these methods. A LRT-compliant variant of MR-AQCC and MR-ACPF is developed which allows a consistent formulation of transition energies and moments. In calculations on CH(2), CH(+) and C(2) (where full CI results are available) it is shown that MR-AQCC brings about a substantial improvement for excitation energies and transition moments as compared to MR-CISD.
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