Comment on 'A tight distance-dependent estimator for screening three-center Coulomb integrals over Gaussian basis functions' [J. Chem. Phys. 142, 154106 (2015)]
| Autor: | Edward F. Valeev, Toru Shiozaki |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Physics
Models Molecular Chemical Physics (physics.chem-ph) 010304 chemical physics Gaussian Minor (linear algebra) Normal Distribution General Physics and Astronomy Estimator FOS: Physical sciences Basis function Center (group theory) Concentric 010402 general chemistry 01 natural sciences 0104 chemical sciences symbols.namesake Atomic orbital Quantum mechanics Physics - Chemical Physics 0103 physical sciences Coulomb symbols Physical and Theoretical Chemistry |
| DOI: | 10.48550/arxiv.2007.00698 |
| Popis: | 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. |
| Databáze: | OpenAIRE |
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