From chemical codes to CML

• ADF
  • 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
• AMS
  • RKF binary files
  • nmr
    • program.header
    • nuclear.coordinates
    • nucleus
  • dirac
    • program.header
  • adf
    • program.header
    • model.parameters
      • parameters
      • fragment.files
      • solvation
    • adf.runtype
    • adf.build
    • adf.results
      • orbital.energies
      • orbital.energies.spin
      • fit.test
      • mulliken
      • sfo.population
    • adf.frequencyanalysis
• Amber
  • control
  • averages
  • results
  • timing
  • header
  • input.file
  • gpuinfo
  • amber.parm
    • atomic.number
    • atom.type
    • residue
    • residue.pointer
  • amber.nctraj
• CASTEP
  • header
  • setup
    • cell
    • atoms
    • symmetry
  • parameters
  • step
  • final
    • cell
    • mulliken
    • enthalpy
  • timing
  • castep.cell
  • castep.geom
• Gaussian
  • entering
  • l1
    • l1.legal
    • l1.citation
    • l1.end
      • l1.version
      • l1.options
      • l101.title
      • l1.keywords
      • l1.control
  • l101
    • l101.title
    • l101.qmmm
    • l101.zmatvariables
    • l101.zmat
    • l101.zmatfragment
    • l101.zmata
    • l101.zmat2
    • l101.redundantcoords
    • l101.isotope
    • l101.isotope2
    • l101.modredundant
  • l601.anisospin
  • l601.popanal
    • l4601.occupied
    • l4601.virtual
    • l601.alphabetaeigen
    • l601.orbital.openshell
    • l601.orbital.closedshell
    • l601.condensed
    • mulliken
      • l601.mullikenspin
    • multipole
    • l601.state
    • l601.grossorbpop
  • l601.polariz
  • l601.nonmr
  • l601.fermi
  • l601.kinetic
  • l602.electrostatic
  • link1a
    • l1.keywords
    • l1.control
    • l101.title
    • l101.redundantcoords
    • l101.zmata
  • l103
    • l103.catchall
    • l103.trust
    • l103.init
    • rfo
    • l103.localminsaddle
    • l103.deltas
    • l103.itemconverge
    • l103.optimizedparam
    • preddelta
      • l103.catchall
  • l120
  • l120a
  • l202
    • l202.orient
    • l202.distmat
    • l202.stoich
    • l202.rotconst
  • l301
    • l301.basis
    • l301.basis2
    • l301.dispersion
    • l301.pcm.nonstandard
    • l301.pcm.standard
  • l302
    • l302.basis
    • l302.basis2
  • l303.basis
  • l401
    • l401.orbsym
      • l4601.occupied
      • l4601.virtual
      • l601.state
    • l401.alphabeta
      • l4601.occupied
      • l4601.virtual
  • l405
  • l502
    • l502.cycle
    • l502.footer
  • l508
  • l502.pcm
  • l502.footer2
  • l701
  • l702
  • l703
  • l716
    • l716.dipole
    • l716.polarizability
    • l716.secondderiv
    • l716.forceconstants
    • l716.forcematrix
      • lowfreq
      • l716.diagvib
      • l716.freq.chunkx
    • l716.forces
    • l716.zeropoint
    • l716.freq.chunkx
    • l716.thermochemistry
      • l716.thermochemistry.temperature
      • l716.thermochemistry.mass
      • l716.thermochemistry.moi
      • l716.thermochemistry.top
      • l716.thermochemistry.rotsymnum
      • l716.thermochemistry.rottemp
      • l716.thermochemistry.rotconsts
      • l716.thermochemistry.zpe
      • l716.thermochemistry.vibtemp
    • l716.thermoprops
    • l716.irspectrum
  • l801
  • l804_l906
  • l913
  • l914
    • l914_excitations
  • l925
  • l1101
  • l1102
  • l1110
  • l1002.minotr
  • l122
  • l9999.final
  • l9999.archive
  • l9999.punched
  • jobcpu
  • link.enter
  • leave
  • l301
    • l301.basis
    • l301.basis2
    • l301.dispersion
    • l301.pcm.nonstandard
    • l301.pcm.standard
  • l401
    • l401.orbsym
      • l4601.occupied
      • l4601.virtual
      • l601.state
    • l401.alphabeta
      • l4601.occupied
      • l4601.virtual
  • l50X
• GROMACS
  • input.parameters
  • hardware
  • averages
  • steep
  • times
    • accounting
    • summary
  • header
  • gromacs.input
  • gromacs.geometry
• GronOR
  • environment
  • initialization
  • geometry
  • calculation
  • finalization
• LAMMPS
  • setup
  • geomopt
  • steps
  • performance
  • mpi
  • walltime
  • header
  • lammps.data
• MOLCAS
  • module.header
  • basisset
  • coordinates
  • wave.specs
  • pcm
  • kirkwood
  • seward.generate
  • wave.printout
  • scf-ksdft
  • orbital.specs
  • orbital.specs.fermi
  • ci.expansion
  • mixed.ci.coeffs
  • caspt2.root
  • mulliken
    • mulliken.header
    • mulliken.charges
    • mulliken.spin
  • symmetry
  • properties
    • root
    • mol.props
  • loprop
  • extras
  • multicaspt2
  • final.caspt2
  • spin.orbit
    • eigenvalues
  • spin.free
    • eigenvalues
    • strengths
  • energy.statistics
  • vibrations
  • thermochemistry
    • zpve
  • constraint
  • cchc
  • atom.expansion
  • dynamic.loprop
  • molcas.input
• MOPAC
  • input.file
  • optimization
    • geometry
    • energies
    • jobcpu
  • geometry
  • energies
  • total.time
  • input.data
  • vibrations
  • header
• Orca
  • cosmo
  • cpcm
  • geometry
  • brokensym
  • vibrations
  • enthalpy
  • gibbs
  • innerenergy
  • thermochemistry
  • irspectrum
  • enthalpy
  • casscf
  • nevpt2
  • orbitalenergies
  • mullikenpopulation
    • atomiccharges
    • atomicchargesspin
  • loewdin
    • loewdin
    • loewdin
  • mayer
    • mayercharges
    • bonds
  • quasirestrictedmo
  • electricproperties
    • dipole
    • quadrupole
  • natural
  • basis
  • basisecp
  • finalspenergy
  • totalenergy
  • scfsettings
  • spincontamination
  • mp2
  • ci
    • coupledClusterEnergy
    • rhfTriplesCorr
    • triplesCorr
  • nmr
  • tddft
    • excitedstates
    • absorptionspec
  • dftd3
  • eprnmr
  • optsetup
  • header
  • input
• QuantumEspresso
  • header
  • parameters
  • lattice
  • species
  • axes
  • pseudopotential
  • point.group
  • environ
  • energies
  • ldau
  • kpoints
  • forces
  • magnetic
  • eigenvalues
  • projwfc
  • frequencies
  • qespresso.input
  • qespresso.absorptionspec
• Turbomole
  • program
  • module
    • title
    • ricc2
    • atomcoord
    • population.analysis
      • populations
      • spin.density
    • basisset
    • symmetry
    • ground.state
    • orbitals
    • excitation
    • totalroots
    • cosmo
    • electrostatic.moments
    • orbitalenergies
      • restricted.orbitals
        • orbital.line
      • orbital.line
      • unrestricted.orbitals
    • molecular.orbitals.statistics
    • s2
    • convergence.info
    • nuclear.repulsion
    • energy
    • zero.point.energy
    • fit.pointcharges
  • program.end
  • electrostatic.moments
  • turbomole.basis
  • turbomole.control
    • atoms
    • methods
    • vibrations
      • normal
      • spectrum
    • dispersion
    • soes
    • parameters
    • orbitals.control
      • restrictedorbitals
      • unrestrictedorbitals
  • turbomole.coord
    • coord
    • restrictions
  • turbomole.energy
• VASP
  • generator
  • incar
    • dimension
    • startparameters
    • electronic.relaxation
    • ionic.relaxation
    • exchange.correlation
    • atom.info
    • dipole
    • vcw
    • dos
  • potcar
    • atom.potcar
  • lattice
  • position
  • calculated.position
  • vibrations
  • energy
  • energy2
  • energy3
  • magnetization
  • eigenvalues
    • spin
    • nospin
  • grimmes
  • vasp.incar
  • vasp.kpoints
  • vasp.doscar