SCF

openLOWDIN has different multicomponent SCF schemes to minimise the energy of a molecular system composed of multiple quantum species. The most notable is a simultaneous approach as:

Schematic of multicomponent SCF algorithm

Schematic of simultaneous global SCF convergence algorithm, adapted from [2]

  • nonElectronicEnergyTolerance= [float] Default 1.0E-8

  • electronicEnergyTolerance= [float] Default 1.0E-8

  • nonelectronicDensityMatrixTolerance= [float] Default 1.0E-6

  • electronicDensityMatrixTolerance= [float] Default 1.0E-6

  • totalEnergyTolerance= [float] Default 1.0E-8

  • totalDensityMatrixTolerance= [float] Default 1.0E-6

  • densityFactorThreshold= [float] Default 1.0E-8

  • diisSwitchThreshold= [float] Default 0.5

  • diisSwitchThreshold_bkp= [float] Default 0.5

  • electronicLevelShifting= [integer] Default 0.0

  • nonelectronicLevelShifting= [integer] Default 0.0

  • exchangeOrbitalThreshold= [float] Default 0.8

  • waveFunctionScale= [integer] Default 1000.0

  • scfNonelectronicMaxIterations= [integer] Default 50

  • scfElectronicMaxIterations= [integer] Default 50

  • scfGlobalMaxIterations= [integer] Default 200

  • listSize= [integer] Default -20

  • convergenceMethod= [character] Default 1!!(0)NONE,(1)DAMPING,(2)DIIS,(3)LEVELSHIFTING(4)DAMPING/DIIS

  • diisDimensionality= [integer] Default 10

  • iterationScheme= [character] Default 3!!(0)NONELECRONICFULLY/e-(1)ELECTRONICFULLY(2)CONVERGEDINDIVIDIALLY(3)SCHEMESIMULTANEOUS

  • scfElectronicTypeGuess= [character] Default "HCORE"

  • scfNonelectronicTypeGuess= [character] Default "HCORE"

  • scfConvergenceCriterium= [character] Default "ENERGY"!ENERGY,DENSITY,BOTH

  • diisErrorInDamping= [logical] Default .false.

  • activateLevelShifting= [logical] Default .false.

  • exchangeOrbitalsInSCF= [logical] Default .false.

  • forceClosedShell= [logical] Default .false.

  • debugScfs= [logical] Default .false.

  • scfGhostSpecies= [character] Default "NONE"