Non-Orthogonal Configuration Interaction, NOCI

  • nonOrthogonalConfigurationInteraction= [logical] Default .false.

  • translationScanGrid(:)= [integer] Default 0

  • rotationalScanGrid= [integer] Default 0

  • rotationAroundZMaxAngle= [integer] Default 360

  • rotationAroundZStep= [integer] Default 0

  • nestedRotationalGrids= [integer] Default 1

  • translationStep= [integer] Default 0.0

  • nestedGridsDisplacement= [integer] Default 0.0

  • configurationEnergyThreshold= [integer] Default 1.0

  • configurationOverlapThreshold= [float] Default 1.0E-8

  • configurationMaxDisplacement(:)= [integer] Default 0.0

  • configurationMinDisplacement(:)= [integer] Default 0.0

  • configurationMaxNPDistance= [integer] Default 1.0E8

  • configurationMinPPDistance= [integer] Default 0.0

  • configurationMaxPPDistance= [integer] Default 1.0E8

  • configurationEquivalenceDistance= [float] Default 1.0E-8

  • empiricalOverlapParameterA= [float] Default 0.0604

  • empiricalOverlapParameterB= [float] Default 0.492

  • empiricalOverlapParameterE0= [integer] Default 0.0

  • empiricalOverlapParameterSc= [integer] Default 0.0

  • configurationUseSymmetry= [logical] Default .false.

  • readNOCIgeometries= [logical] Default .false.

  • empiricalOverlapCorrection= [logical] Default .false.

  • onlyFirstNOCIelements= [logical] Default .false.

  • computeROCIformula= [logical] Default .false.