Contents
Table of Contents
General References
.. ADF
.. BAND
.. COSMO-RS
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: Conductor like Screening Model
.. .. .. QM/MM: Quantum mechanical and Molecular Mechanics model
.. .. .. FDE: Wesolowski-Warshel Frozen Density Embedding
.. .. .. DRF: Discrete Solvent Reaction Field model
.. .. MM Dispersion: Molecular Mechanics dispersion-corrected functionals
.. 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
Nudged Elastic Band
G. Henkelman, B.P. Uberuaga, and H. Jónsson, J. Chem. Phys.
113
, 9901 (2000)
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