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- W2000800185 abstract "Variants of the family of the recently developed Multireference Equation of Motion Coupled Cluster (MR-EOMCC) approaches are applied to the atomic excitation spectra of the neutral and the +1 and +2 charged first-row transition metal atoms Cr, Mn, Fe and Co. Scalar relativistic effects are considered but spin–orbit coupling is not included. Using a single set of state-averaged CASSCF orbitals and a single set of cluster amplitudes, a large number of excited states is obtained from the diagonalization of a compact transformed Hamiltonian. Hundreds of excited states (10’s of L–S multiplets) are obtained for each atomic species with RMS errors compared to J-averaged experimental values that typically fall below 0.1 eV. All electronic states in MREOM are properly spin- and symmetry adapted. The cluster operators included in the variations of MREOM are denoted T, S, X, D and U. The inclusion of additional cluster operators is shown to yield a threefold benefit: (1) By inclusion of additional cluster amplitudes the size-extensivity error in MR-EOMCC is reduced. (2) The accuracy of the results is significantly increased as operators T, S, X and D are included. (3) The overall cost of the calculations is significantly reduced with increasing inclusion of cluster amplitudes as the dimension of the final diagonalization step can be greatly reduced. In the most compact MREOM-T|SXD|U-min approach the final diagonalization step is over a Hilbert space containing the active space CI determinants (CASCI), and 1-hole and 1-particle excitations out of the CAS." @default.
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- W2000800185 date "2015-05-01" @default.
- W2000800185 modified "2023-10-18" @default.
- W2000800185 title "Multireference Equation of Motion Coupled Cluster study of atomic excitation spectra of first-row transition metal atoms Cr, Mn, Fe and Co" @default.
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- W2000800185 doi "https://doi.org/10.1016/j.jms.2015.02.016" @default.
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