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Communication: A novel implementation to compute MP2 correlation energies without basis set superposition errors and complete basis set extrapolation
By using a formulation based on the dynamical polarizability, we propose a novel implementation of second-order Møller-Plesset perturbation (MP2) theory within a plane wave (PW) basis set. Because of the intrinsic properties of PWs, this method is not affected by basis set superposition errors. Addi...
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| Publié dans: | J Chem Phys |
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| Auteurs principaux: | , , , |
| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
AIP Publishing LLC
2017
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5457293/ https://ncbi.nlm.nih.gov/pubmed/28595409 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.4985096 |
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