Summary
Several coupled-cluster methods based on a single-determinantal reference function have been applied to the model system composed of four hydrogen atoms in a trapezoidal arrangement. For nondegenerate regions all methods with the exception of CCD provide results within 1 mhartree of the exact (FCI) value. For degenerate regions such an accuracy can be achieved with the inclusion of theT 3 andT 4 clusters, in an iterative and in a noniterative manner. We report results for CCSDT, CCSDTQ-1, CCSD+TQ*(CCSD), CCSD+Q(CCSDT) plus other methods. In particular, the ACP method which has been proposed to indirectly account forT 4 terms is critically analyzed by including allT 3 contributions.
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Kucharski, S.A., Balková, A. & Bartlett, R.J. Performance of single-reference coupled-cluster methods for quasidegenerate problems: The H4 model. Theoret. Chim. Acta 80, 321–334 (1991). https://doi.org/10.1007/BF01117416
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DOI: https://doi.org/10.1007/BF01117416