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basis_set_extrapolation [2024/01/24 12:17] – toulousebasis_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://doi.org/10.1063/1.5052714|J. Chem. Pys.]] **149**, 194 Journal of Chemical Physics 149, 194301 1-15 (2018)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).\\301 (2018).\\ +$[1]$ 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).\\ +$[2]$ 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).\\+$[3]$ 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 correlation density functionals to recover the dominant part of the short-range correlation effects missing in this finite basis set.
  
-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
 <code> <code>
 !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 absed BSIE correction involves the calculation of a 4-indexed quantity on the quadrature grid. For larger molecules this step can therefore become very expensive and it is strongly advised to use the corresponding density fitting implementation of the method which can drastically reduce the computation time. The DF implemention currently can not generate the fitting basis sets automatically, so an input of the following kind needs to be used then:+The density-based BSIE correction involves the calculation of a 4-indexed quantity on the quadrature grid. For larger molecules this step can therefore become very expensive and it is strongly advised to use the corresponding density fitting implementation of the method which can drastically reduce the computation time. The DF implemention currently can not generate the fitting basis sets automatically, so an input of the following kind needs to be used then:
  
 <code> <code>
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 </code> </code>
  
-where the MP2Fit fitting basis set is used for the ''BASCORR'' program which has been found to yield better results than the correponding JKFit basis set that we use for the SCF calculation in the example above.+where the MP2Fit fitting basis set is used for the ''BASCORR'' program which has been found to yield better results than the corresponding JKFit basis set that we use for the SCF calculation in the example above.
  
 By default the PBE correlation functional ''cfun=PBEC'' is used to describe the short ranged correlation contribution of the BASCORR model. It is possible to choose a different correlation functional by using the ''cfun'' option. This, however, should normally not be changed, because the basis set correction has so far only been tested for the PBEC functional. Furthermore, note that Molpro does not distinguish between correlation and exchange functionals and will not exit with an error if the BASCORR program is used with improper exchange functional. By default the PBE correlation functional ''cfun=PBEC'' is used to describe the short ranged correlation contribution of the BASCORR model. It is possible to choose a different correlation functional by using the ''cfun'' option. This, however, should normally not be changed, because the basis set correction has so far only been tested for the PBEC functional. Furthermore, note that Molpro does not distinguish between correlation and exchange functionals and will not exit with an error if the BASCORR program is used with improper exchange functional.