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basis_set_extrapolation [2023/07/31 15:03] – [Basis set incompleteness error correction using a DFT model of short-ranged electron interactions] hesselmann | basis_set_extrapolation [2024/01/24 12:18] – toulouse | ||
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===== Basis set incompleteness error correction using a DFT model of short-ranged electron interactions ===== | ===== Basis set incompleteness error correction using a DFT model of short-ranged electron interactions ===== | ||
- | As an alternative to basis set extrapolations or using F12 correlation methods the BSIE (basis set incompleteness error) to electron correlation energies can also be corrected by using a density based model by Giner //et al.//, see: | + | As an alternative to basis set extrapolations or using F12 correlation methods, the BSIE (basis set incompleteness error) to electron correlation energies can also be corrected by using a density based model by Giner //et al.//, see: |
- | $[1]$ P.-F. Loos, B. Pradines, A. Scemama, J. Toulouse and E. Giner, //A density-based basis-set correction for wave function theory//, [[https:// | + | |
- | $[2]$ E. Giner, A. Scemama, P.-F. Loos and J. Toulouse, //A basis-set error correction based on density-functional theory for strongly correlated molecular systems//, [[https:// | + | $[1]$ E. Giner, B. Pradines, A. Ferté, R. Assaraf, A. Savin, and J. Toulouse, //Curing basis-set convergence of wave-function theory using density-functional theory: A systematically improvable approach//, [[https:// |
+ | $[2]$ P.-F. Loos, B. Pradines, A. Scemama, J. Toulouse and E. Giner, //A density-based basis-set correction for wave function theory//, [[https:// | ||
+ | $[3]$ E. Giner, A. Scemama, P.-F. Loos and J. Toulouse, //A basis-set error correction based on density-functional theory for strongly correlated molecular systems//, [[https:// | ||
This basis-set correction relies on a mapping between wave-function calculations in a finite basis set and range-separated DFT (RSDFT) through the definition of an effective non-divergent interaction corresponding to the electron–electron Coulomb interaction projected in the finite basis set. This enables the use of RSDFT-type complementary density functionals to recover the dominant part of the short-range correlation effects missing in this finite basis set. | This basis-set correction relies on a mapping between wave-function calculations in a finite basis set and range-separated DFT (RSDFT) through the definition of an effective non-divergent interaction corresponding to the electron–electron Coulomb interaction projected in the finite basis set. This enables the use of RSDFT-type complementary density functionals to recover the dominant part of the short-range correlation effects missing in this finite basis set. |