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basis_set_extrapolation [2024/01/24 12:18] – toulouse | basis_set_extrapolation [2024/01/24 12:22] (current) – toulouse | ||
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$[1]$ 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:// | $[1]$ 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:// | + | $[2]$ 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:// | + | $[3]$ 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 |
- | To compute the extrapolated MP2 energy with the DFT correction the following input can be used for Molpro | + | For example, to compute the extrapolated MP2 energy with the DFT correction the following input can be used for Molpro |
< | < | ||
!water molecule | !water molecule | ||
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however, the default settings for DFT integrations should be adequate. | however, the default settings for DFT integrations should be adequate. | ||
- | The density | + | The density-based |
< | < | ||
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</ | </ | ||
- | where the MP2Fit fitting basis set is used for the '' | + | where the MP2Fit fitting basis set is used for the '' |
By default the PBE correlation functional '' | By default the PBE correlation functional '' |