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- W3098968121 abstract "A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the product densities, modeling their contribution to the exchange and second-order correlation energy, and a simple weighted error measure is minimized. Generally-contracted Gaussian auxiliary basis sets are optimized to match the wavefunction basis sets [D. N. Laikov, Theor. Chem. Acc. 138, 40 (2019)] for all 102 elements in a scalar-relativistic approximation [D. N. Laikov, J. Chem. Phys. 150, 061102 (2019)]." @default.
- W3098968121 created "2020-11-23" @default.
- W3098968121 creator A5091035833 @default.
- W3098968121 date "2020-09-21" @default.
- W3098968121 modified "2023-09-25" @default.
- W3098968121 title "Optimization of atomic density-fitting basis functions for molecular two-electron integral approximations" @default.
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