2021
DOI: 10.48550/arxiv.2103.06788
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Focal-point approach with pair-specific cusp correction for coupled-cluster theory

Andreas Irmler,
Alejandro Gallo,
Andreas Grüneis

Abstract: We present a basis set correction scheme for the coupled-cluster singles and doubles (CCSD) method. The scheme is based on employing frozen natural orbitals (FNOs) and diagrammatically decomposed contributions to the electronic correlation energy that dominate the basis set incompleteness error (BSIE). As recently discussed in [Phys. Rev. Lett. 123, 156401 (2019)], the BSIE of the CCSD correlation energy is dominated by the second-order Møller-Plesset (MP2) perturbation energy and the particle-particle ladder … Show more

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