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Implementation of Laplace Transformed MP2 for Periodic Systems With Numerical Atomic Orbitals
We present an implementation of the canonical and Laplace-transformed formulation of the second-order Møller–Plesset perturbation theory under periodic boundary conditions using numerical atomic orbitals. To validate our approach, we show that our results of the Laplace-transformed MP2 correlation c...
| Autores principales: | , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Frontiers Media S.A.
2020
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7683768/ https://www.ncbi.nlm.nih.gov/pubmed/33240850 http://dx.doi.org/10.3389/fchem.2020.589992 |