Salvato in:
| Autori principali: | , |
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| Natura: | Preprint |
| Pubblicazione: |
2020
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| Soggetti: | |
| Accesso online: | https://arxiv.org/abs/2007.00698 |
| Tags: |
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Sommario:
- We extend the tight distance-dependent estimator proposed by Hollman et al. [J. Chem. Phys. 142, 154106 (2015)] for the three-center Coulomb integrals over Gaussian atomic orbitals to handle the two-center case. We also propose minor modifications of the original three-center estimator for the case of contracted ket Gaussians and concentric bra Gaussians.