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ADF
Page components detail
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
NMR Shielding Tensors
Timing
Input file
Gaussian
Page components detail
General Info
Atoms and Basis Sets
Molecular Info
Modules
Energies
Spin
IR spectrum
Mulliken atomic charges
Dipole / Multipole moment
ORCA
Page components detail
General Info
Modules
Atomic coordinates
Molecular Info
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
Turbomole
Page components detail
Header
Atoms and Basis Sets
Molecular Info
Modules
Population analysis
Electrostatic moments
Orbital specification
Final results
IR spectrum
TDDFT/TDHF
VASP
Page components detail
Header
Settings
Atoms info
Molecular Info
Modules
Energies
Eigenvalues
DOS
Magnetization
Vibrations
Structure
Molcas
Page components detail
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