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Quantifying the effect of heavy-atom only augmented basis sets for the calculation of non-covalent interactions

Lambie, Stephanie et al.
arXiv (All) · Papers
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chemical-physics
Truncating the basis set is a straightforward way of reducing the computational cost of a calculation, often done by augmenting only the non-hydrogen atoms with diffuse functions. Calculations of non-covalent interactions, which require large diffuse basis sets for quantitative results, regularly em
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