CONTROL

Dummy variables

For debugging purposes

• dummyReal(:)= [float] Dummy real array(10). Default 0.0_8

• dummyInteger(:)= [integer] Dummy integer array(10). Default 0

• dummyLogical(:)= [logical] Dummy logical array(10). Default .false.

• dummyCharacter(:)= [character] Dummy character array(10). Default ""

Geometry optimization

Currenly unsupported

• numericalDerivativeDelta= [float] Default 1.0E-3

• minimizationInitialStepSize= [float] Default 0.5_8

• minimizationLineTolerance= [float] Default 0.001_8

• minimizationToleranceGradient= [float] Default 0.00001_8

• minimizationMaxIteration= [integer] Default 200

• minimizationMethod= [integer] Default 4

• minimizationLibrary= [character] Default "GENERIC"

• coordinates= [character] Default "CARTESIAN"

• energyCalculator= [character] Default "INTERNAL"

• analyticGradient= [logical] Default .true.

• minimizationWithSinglePoint= [logical] Default .true.

• useSymmetryInMatrices= [logical] Default .false.

• restartOptimization= [logical] Default .false.

• firstStep= [logical] Default .true.

• lastStep= [logical] Default .true.

• optimizeWithCpCorrection= [logical] Default .false.

• cpCorrection= [logical] Default .false.

• TDHF= [logical] Default .false.

• optimize= [logical] Default .false.

• optimizeGeometryWithMP= [logical] Default .false.

• projectHessiane= [logical] Default .true.

Atomic connectivity

Currenly unsupported

• bondDistanceFactor= [float] Default 1.3_8

• bondAngleThreshold= [float] Default 170.0_8

• dihedralAngleThreshold= [float] Default 170.0_8

COSMO

Currenly unsupported

• cosmo= [logical] Default .false.

• cosmo_solvent_dielectric= [character] Default 78.3553d+00

• cosmo_scaling= [character] Default 0.0d+00

Info and units

• formatNumberOfColumns= [integer] Default 5

• unitForOutputFile= [integer] Default 6

• unitForMolecularOrbitalsFile= [integer] Default 8

• unitForMP2IntegralsFile= [integer] Default 7

• printLevel= [integer]

  0	No output
  1	Normal. Default
  5	Method
  6	Method and wave function
  7	Method, wave function, global
  8	Method, wave function, global, SCF

• units= [character] Default "ANGS"

• doubleZeroThreshold= [float] Default 1.0E-12

General

• method= [character] Default "NONE"

• transformToCenterOfMass= [logical] Default .false.

• areThereDummyAtoms= [logical] Default .false.

• areThereQDOPotentials= [logical] Default .false.

• setQDOEnergyZero= [logical] Default .false.

• isThereExternalPotential= [logical] Default .false.

• isThereInterparticlePotential= [logical] Default .false.

• isThereOutput= [logical] Default .false.

• isThereFrozenParticle= [logical] Default .false.

• dimensionality= [integer] Default 3

Molecular Mechanics

Currenly unsupported

• forceField= [character] Default "UFF"

• electrostaticMM= [logical] Default .false.

• chargesMM= [logical] Default .false.

• printMM= [logical] Default .false.

Miscelaneous options

• MOFractionOccupation= [float] Default 1.0_8

• ionizeMO= [integer] Default 0

• ionizeSpecies= [character] Default "NONE"

• exciteSpecies= [character] Default "NONE"

Integrals transformation

• integralsTransformationMethod= [character] Default "C"

• ITBuffersize= [integer] Default 1024

Libraries

• uffParametersDataBase= [character] Default "/dataBases/uffParameters.lib"

• atomicElementsDataBase= [character] Default "/dataBases/atomicElements.lib"

• basisSetDataBase= [character] Default "/basis/"

• potentialsDataBase= [character] Default "/potentials/"

• elementalParticlesDataBase= [character] Default "/dataBases/elementalParticles.lib"