Density Functional Theory, DFT

  • gridStorage= [character] Default "DISK"

  • electronCorrelationFunctional= [character] Default "NONE"

  • electronExchangeFunctional= [character] Default "NONE"

  • electronExchangeCorrelationFunctional= [character] Default "NONE"

  • nuclearElectronCorrelationFunctional= [character] Default "NONE"

  • positronElectronCorrelationFunctional= [character] Default "NONE"

  • betaFunction= [character] Default "NONE"

  • gridRadialPoints= [integer] Default 35

  • gridAngularPoints= [integer] Default 110

  • gridNumberOfShells= [integer] Default 5

  • finalGridRadialPoints= [integer] Default 50

  • finalGridAngularPoints= [integer] Default 302

  • finalGridNumberOfShells= [integer] Default 5

  • polarizationOrder= [integer] Default 1

  • numberOfBlocksInAuxiliaryFunctions= [integer] Default 3

  • fukuiFunctions= [logical] Default .false.

  • auxiliaryDensity= [logical] Default .false.

  • storeThreeCenterElectronIntegrals= [logical] Default .true.

  • callLibxc= [logical] Default .true.

  • nuclearElectronDensityThreshold= [float] Default 1E-10

  • electronDensityThreshold= [float] Default 1E-10

  • gridWeightThreshold= [float] Default 1E-10

  • betaParameterA= [integer] Default 0.0

  • betaParameterB= [integer] Default 0.0

  • betaParameterC= [integer] Default 0.0

Subsystem embedding Options

  • subsystemEmbedding= [logical] Default .false.

  • localizeOrbitals= [logical] Default .false.

  • subsystemLevelShifting= [integer] Default 1.0E6

  • subsystemOrbitalThreshold= [float] Default 0.1

  • subsystemBasisThreshold= [float] Default 0.0001

  • erkaleLocalizationMethod= [character] Default "MU"