From CML to HTML5 reportΒΆ
- ADF
- Amber
- 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
- Turbomole
- Vasp