Contents Table of Contents General References .. ADF .. BAND Feature References ADF .. Geometry optimizations, transition states, and reaction paths .. .. Transition State search .. .. IRC .. .. Nudged Elastic Band .. .. Quild .. Model Hamiltonians .. .. Relativistic Effects .. .. .. ZORA .. .. .. Pauli .. .. Solvents and other environments .. .. .. COSMO .. .. .. QM/MM .. .. .. FDE .. .. .. DRF .. .. .. MM Dispersion .. Molecular properties with ADF .. .. Frequencies, IR Intensities, Raman, VCD .. .. .. Numerical Differentiation of Gradients .. .. .. Analytical Second Derivatives .. .. .. (Resonance) Raman Scattering .. .. .. Vibrational Circular Dichroism (VCD) .. .. Time-Dependent DFT .. .. .. Excitation Energies and Oscillator Strengths .. .. .. Polarizabilities .. .. .. Hyperpolarizabilities .. .. .. Dispersion Coefficients .. .. .. Circular Dichroism (CD) .. .. .. Optical Rotation (OR), Optical Rotation Dispersion (ORD) .. .. NMR .. .. .. NMR Chemical Shifts .. .. .. NMR spin-spin coupling .. .. ESR/EPR .. .. .. G-tensor: Zeeman interaction .. .. .. A-tensor: Nuclear magnetic dipole hyperfine interaction .. .. Electric Field Gradient, NQCC .. Analysis .. .. Bond Energy Analysis Feature References BAND .. Geometry optimization .. TDDFT .. .. Relativistic TDDFT .. .. Vignale Kohn ADF-GUI and BAND-GUI

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