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  • From chemical codes to CML
    • ADF
      • nmr
      • dirac
      • adf
      • quild.module
      • logfile
      • statistics
      • quild.iteration
      • process.info
      • input.file
    • Gaussian
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ADFΒΆ

  • nmr
    • program.header
    • nuclear.coordinates
    • nucleus
  • dirac
    • program.header
  • adf
    • program.header
    • model.parameters
      • parameters
      • fragment.files
      • solvation
    • adf.runtype
      • geometry
      • symmetry
    • adf.build
    • adf.technical
    • adf.computation
      • scf
      • geometry.cycle
    • adf.results
      • orbital.energies.spin.zora
      • orbital.energies.zora
      • orbital.energies
      • orbital.energies.spin
      • fit.test
      • mulliken
      • multipole
        • atomic.charges
        • atomic.charges.spin
        • spin.density
      • atomic.charges
      • atomic.charges.spin
      • spin.density
      • quadrupole.moment
      • s2
      • bonding.energy
      • sfo.population
        • molecular.orbitals
      • molecular.orbitals
      • excitation.energy
    • adf.frequencyanalysis
      • masses
      • zeropoint
      • vibrations
      • intensities
      • thermochemistry
  • quild.module
    • program.header
    • quild.coord
  • logfile
  • statistics
    • timing
  • quild.iteration
    • quild.iteration.coord
  • process.info
  • input.file
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