From CML to HTML5 reportΒΆ
- 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
- CASTEP
- Gaussian
- GROMACS
- GronOR
- LAMMPS
- Molcas
- General Info
- Atomics and Basis Sets
- Molecular Info
- 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
- Orca
- QuantumEspresso
- SIESTA
- Turbomole
- Vasp