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Leveraging local MP2 to reduce basis set superposition errors: An efficient first-principles based force-field for carbon dioxide
Pairwise additive model potentials for CO(2) were developed by fitting to gradients computed with the local second order Møller Plesset Perturbation theory (LMP2) method, with and without consideration of 3-body dispersion using adaptive force matching. Without fitting to experiments, all models gav...
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| Izdano u: | J Chem Phys |
|---|---|
| Glavni autori: | , , |
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
AIP Publishing LLC
2019
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| Teme: | |
| Online pristup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7008884/ https://ncbi.nlm.nih.gov/pubmed/31731863 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1063/1.5124811 |
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