SearchFunctionals - Maple Help
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QuantumChemistry

  

SearchFunctionals

  

 search for a specific DFT functional or family of DFT functionals

  

 

Calling Sequence

Parameters

Description

Examples

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

withQuantumChemistry:

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

SearchFunctionalsLYP;

,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

(1)

See Also

Functionals

DensityFunctional

RDMFunctional