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QuantumChemistry

 SearchFunctionals
 search for a specific DFT functional or family of DFT functionals

 Calling Sequence SearchFunctionals(keyword)

Parameters

 keyword - name (string) name or partial name of a functional

Description

 • The SearchFunctionals searches all available DFT functionals for a specific functional or family of functionals with name or names containing the given keyword.
 • The output is a list of available functionals containing the given keyword.

Examples

 > $\mathrm{with}\left(\mathrm{QuantumChemistry}\right):$

For example, we can search through all available DFT functionals for those containing the "LYP" keyword

 > $\mathrm{SearchFunctionals}\left("LYP"\right);$
 $\left[{",LYP"}{,}{"B1LYP"}{,}{"B3LYP"}{,}{"B3LYP"}{,}{"B3LYP5"}{,}{"B3LYPG"}{,}{"B5050LYP"}{,}{"BHANDHLYP"}{,}{"BLYP"}{,}{"BLYP"}{,}{"CAMB3LYP"}{,}{"CAMB3LYP"}{,}{"CAMYB3LYP"}{,}{"CAMYBLYP"}{,}{"CAMYBLYP"}{,}{"HFLYP"}{,}{"MB3LYPRC04"}{,}{"MOHLYP"}{,}{"MOHLYP2"}{,}{"MPW1LYP"}{,}{"MPW3LYP"}{,}{"MPW3LYP"}{,}{"MPW3LYP5"}{,}{"MPW3LYPG"}{,}{"MPWLYP1M"}{,}{"MPWLYP1W"}{,}{"O3LYP"}{,}{"O3LYP"}{,}{"O3LYP5"}{,}{"O3LYPG"}{,}{"OBLYPD"}{,}{"OLYP"}{,}{"OPWLYPD"}{,}{"PBELYP1W"}{,}{"REVB3LYP"}{,}{"REVB3LYP"}{,}{"REVB3LYP5"}{,}{"REVB3LYPG"}{,}{"TPSSLYP1W"}{,}{"TUNEDCAMB3LYP"}{,}{"X3LYP"}{,}{"X3LYP"}{,}{"X3LYP5"}{,}{"X3LYPG"}{,}{"XC_GGA_C_LYP"}{,}{"XC_GGA_XC_MOHLYP"}{,}{"XC_GGA_XC_MOHLYP2"}{,}{"XC_GGA_XC_MPWLYP1W"}{,}{"XC_GGA_XC_OBLYP_D"}{,}{"XC_GGA_XC_OPWLYP_D"}{,}{"XC_GGA_XC_PBELYP1W"}{,}{"XC_GGA_XC_XLYP"}{,}{"XC_HYB_GGA_XC_B1LYP"}{,}{"XC_HYB_GGA_XC_B3LYP"}{,}{"XC_HYB_GGA_XC_B3LYP5"}{,}{"XC_HYB_GGA_XC_B3LYPS"}{,}{"XC_HYB_GGA_XC_BHANDHLYP"}{,}{"XC_HYB_GGA_XC_CAMY_B3LYP"}{,}{"XC_HYB_GGA_XC_CAMY_BLYP"}{,}{"XC_HYB_GGA_XC_CAM_B3LYP"}{,}{"XC_HYB_GGA_XC_LCY_BLYP"}{,}{"XC_HYB_GGA_XC_MB3LYP_RC04"}{,}{"XC_HYB_GGA_XC_MPW3LYP"}{,}{"XC_HYB_GGA_XC_MPWLYP1M"}{,}{"XC_HYB_GGA_XC_O3LYP"}{,}{"XC_HYB_GGA_XC_REVB3LYP"}{,}{"XC_HYB_GGA_XC_TUNED_CAM_B3LYP"}{,}{"XC_HYB_GGA_XC_X3LYP"}{,}{"XC_MGGA_XC_TPSSLYP1W"}{,}{"XLYP"}\right]$ (1)
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