From CML to HTML5 report

• AMS / ADF
  • General Info
  • Atoms and Basis Sets
  • Molecular Info
  • Modules
    • Bonding energy
    • Fit test
    • MOs / SFO gross populations
    • MOs Energies
    • Mulliken Atomic Charges
    • Multipole Derived Atomic Charges
    • Quadrupole Moment
    • S**2
    • Vibrational Frequencies and Intensities
    • IR spectrum
    • Zero Point Energy
    • Thermochemistry
    • Final Excitation Energies
    • Rotatory Strengths
    • NMR Shielding Tensors
    • Timing
    • Input file
• Amber
  • General Info
  • Settings
  • Atomic coordinates
  • Modules
    • Averages
    • Timing
• CASTEP
  • General Info
  • Settings
  • Atomic coordinates
  • Molecular Info
  • Modules
    • Energies
    • Mulliken Atomic Charges
    • Graphs
    • Timing
• Gaussian
  • General Info
  • Atoms and Basis Sets
  • Molecular Info
  • Modules
    • Energies
    • Spin
    • IR spectrum
    • Mulliken atomic charges
    • Dipole / Multipole moment
    • Electronic coupling for Excitation Energy Transfer
    • Final Excitation Energies
• GROMACS
  • General Info
  • Settings
  • Atomic coordinates
  • Modules
    • Energies
    • Timing
• GronOR
  • General Info
  • Molecular Info
    • Molecular Info
  • Atomic coordinates
  • Modules
    • NOCI energies and wave functions
    • Timing results
• GRRM
  • General Info
  • Atomic coordinates
  • Molecular Info
  • Modules
    • Electronic Energy
    • S**2
    • Frequencies
    • Thermochemistry
    • Intrinsic Reaction Coordinate
• LAMMPS
  • General Info
  • Settings
  • Atomic coordinates
  • Modules
    • Step resume
    • Molecular dynamics
    • Timing
• Molcas
  • General Info
  • Atomics and Basis Sets
  • Molecular Info
    • Symmetry information
    • Molecular Info
    • Solvation input
    • Integrals
    • Bond distances
    • Restrictions in the Geometry Optimization
  • Modules
    • Wave function specification
    • Orbital specifications
    • CI expansion specifications
    • Energies
    • Wave functions / Weights of the most important CSFs
    • Natural Occupation numbers
    • Mulliken Spin Population
    • Electrostatic moments
    • Population analysis / Mulliken atomic charges
    • Single-State CASPT2
    • Final energy
    • HZERO
    • Harmonic frequencies
    • IR spectrum / Vibrational frequencies
    • Multipole Expansion Analysis
    • LoProp Analysis
• Mopac
  • General Info
  • Molecular Info
    • Molecular Info
  • Atomic coordinates
  • Modules
    • IR spectrum / Vibrational frequencies
    • Final results - energies
• Orca
  • General Info
  • Modules
    • Atomic coordinates
    • Molecular Info
      • Bond distances
      • Solvation input
      • Restrictions in the Geometry Optimization
    • Total SCF energy
    • IR spectrum / Vibrational frequencies
    • Population analysis
    • Electrostatic moments
    • Broken symmetry magnetic coupling analysis
    • Frontier orbitals
    • Natural orbitals
    • NMR Shielding tensors
    • TDHF / TDDFT
    • g-matrix and ZFS
    • Final results
• QuantumEspresso
  • General Info
  • Settings
  • Atoms and Basis Sets
  • Molecular Info
    • LDA+U calculation
    • Kpoint list
    • Point group
  • Modules
    • Forces
    • Energies
    • Magnetic moment per site
    • Eigenvalues
    • Projects wavefunctions onto orthogonalized atomic wavefunctions
    • Frequencies
    • Absorption spectra
    • Band structure
    • Projected DOS
    • Phonon dispersion
    • Phonon DOS
• SIESTA
  • General Info
  • Settings
  • Atoms and lattice vectors
  • Molecular Info
  • Modules
    • Energies
    • Pressure
    • Timing
• Turbomole
  • General Info
  • Atoms and Basis Sets
  • Molecular Info
  • Modules
    • Population analysis
    • Electrostatic moments
    • Orbital specification
    • Final results
    • IR spectrum
    • TDDFT/TDHF
• Vasp
  • General Info
  • Settings
  • Atoms info
  • Molecular Info
  • Modules
    • Energies
    • Eigenvalues
    • DOS
    • Magnetization
    • Vibrations
    • Structure
    • Band structure