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First application of the transcorrelated method to noncovalent interactions: The A24 dataset

Hauskrecht, Johannes et al.
arXiv (OAI Expanded) · Papers
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chemical-physics
We present the first application of transcorrelated (TC) coupled-cluster (CC) theory to noncovalent interactions within the xTC approximation. The method is assessed for the A24 dataset of hydrogen-bonded, mixed and pure dispersion bound dimers. The xTC interaction energies are computed at the CCSD,
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