Gespeichert in:
| Hauptverfasser: | , |
|---|---|
| Format: | Preprint |
| Veröffentlicht: |
2020
|
| Schlagworte: | |
| Online-Zugang: | https://arxiv.org/abs/2007.00698 |
| Tags: |
Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!
|
| _version_ | 1866917734689800192 |
|---|---|
| author | Valeev, Edward F. Shiozaki, Toru |
| author_facet | Valeev, Edward F. Shiozaki, Toru |
| contents | 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. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2007_00698 |
| institution | arXiv |
| publishDate | 2020 |
| record_format | arxiv |
| spellingShingle | Comment on "A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions" [J. Chem. Phys. 142, 154106 (2015)] Valeev, Edward F. Shiozaki, Toru Chemical Physics 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. |
| title | Comment on "A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions" [J. Chem. Phys. 142, 154106 (2015)] |
| topic | Chemical Physics |
| url | https://arxiv.org/abs/2007.00698 |