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Maxim Zakharov Performance of numerical atom-centered basis sets in the ground-state correlated calculations of noncovalent interactions: Water and methane dimer cases International Journal of Quantum Chemistry 113

Version of Record online: 17 FEB 2013 | DOI: 10.1002/qua.24407

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Basis-set effects are a notorious source of error in quantum-chemical computations. The use of analytical Gaussian atomic-centered basis sets is commonplace due to their computational convenience. An alternative approach: the numerical atomic-centred basis sets (NAO), can provide greater flexibility but should be used with caution in correlated calculations. Using water and methane dimers as model systems, this article benchmarks NAOs and suggests strategies that take full advantage of their numerical construction procedure.

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