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basis_set_extrapolation [2024/01/08 13:24] – external edit 127.0.0.1basis_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://dx.doi.org/10.1021/acs.jpclett.9b01176|J. Phys. Chem. Lett.]] **10**, 2931 (2019).\\ + 
-$[2]$ 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://dx.doi.org/10.1063/5.0002892|J. Chem. Phys.]] **152**, 174104 (2020).\\+$[1]$ 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://doi.org/10.1063/1.5052714|J. Chem. Pys.]] **149**, 194301 (2018).\\ 
 +$[2]$ P.-F. Loos, B. Pradines, A. Scemama, J. Toulouse and E. Giner, //A density-based basis-set correction for wave function theory//, [[https://dx.doi.org/10.1021/acs.jpclett.9b01176|J. Phys. Chem. Lett.]] **10**, 2931 (2019).\\ 
 +$[3]$ 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://dx.doi.org/10.1063/5.0002892|J. Chem. Phys.]] **152**, 174104 (2020).\\
  
 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.