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It should be noted that sufficient convergence in the CCSDT calculations is only achieved by including triple excitation amplitudes into the DIIS extrapolation procedure, something most often not done due to the additional storage requirement. Care is also required when using perturbed canonical orbitals [J. D. Watts, J. Gauss, and R. J. Bartlett, Chem. Phys. Letters, 200, 1 (1992)], as numerical instabilities might spoil the required convergence. All calculations have been therefore performed with either the standard choice for perturbed orbitals (CCSD, CC3, CCSDT) or imposing the canonicity condition only on the occupied-occupied block of the perturbed Fock matrix [CCSD(T)].
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It should be noted that due to the used frozen-core approximation, a slight difference between the orbital-relaxed and unrelaxed results should persist even at the FCI level
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It should be noted that due to the used frozen-core approximation, a slight difference between the orbital-relaxed and unrelaxed results should persist even at the FCI level.
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