Contents
Table of Contents
General References
Feature References
.. Geometry optimizations, transition states, and reaction paths
.. .. Transition State search
.. .. IRC
.. .. Nudged Elastic Band
.. Model Hamiltonians
.. .. Relativistic Effects
.. .. .. ZORA
.. .. .. Pauli
.. .. Solvents and other environments
.. .. .. COSMO
.. .. .. QM/MM
.. .. .. FDE
.. .. .. DRF
.. .. .. MM Dispersion
.. Molecular properties with ADF
.. .. Frequencies, IR Intensities
.. .. .. Numerical Differentiation of Gradients
.. .. .. Analytical Second Derivatives
.. .. Time-Dependent DFT
.. .. .. Excitation Energies and Oscillator Strengths
.. .. .. Polarizabilities
.. .. .. Hyperpolarizabilities
.. .. .. Dispersion Coefficients
.. .. .. Raman Scattering
.. .. .. 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
.. ADF-BAND: Periodic Systems
.. .. TDDFT IN ADF-BAND: Periodic Systems
Geometry optimizations, transition states, and reaction paths
Transition State search
IRC
Nudged Elastic Band
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