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- W2082327623 abstract "We present a procedure to overcome the quasi-degeneracy problem in the CCSD and SACSD methods. A multi-configuration bra state in the SACSD equations (MRbra-SACSD equation) together with a second-order perturbation correction gives quantitatively correct potential curves for bond dissociations. The benchmark results for HF, F2, and H2O show that the perturbative triple correction reduces the deviations from Full-CI energies to within 3 mHartree (1.9 kcal/mol). Within the benchmark calculations, the results of the present method are comparable with the recent post-CCSD corrections, the CR-CCSD(T) and CCSD(2)T methods, and are slightly less accurate than the CR-CC(2,3) method." @default.
- W2082327623 created "2016-06-24" @default.
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- W2082327623 date "2010-02-01" @default.
- W2082327623 modified "2023-09-26" @default.
- W2082327623 title "Generalizing the bra state in the symmetry-adapted cluster singles and doubles method and the second-order perturbation correction" @default.
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- W2082327623 doi "https://doi.org/10.1016/j.cplett.2009.12.080" @default.
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