Molecular properties with ADF

Frequencies, IR Intensities, Raman, VCD
Numerical Differentiation of Gradients
Analytical Second Derivatives
Mobile Block Hessian (MBH)
(Resonance) Raman Scattering
VROA: (Resonance) vibrational Raman optical activity
Vibrational Circular Dichroism (VCD)
Franck-Condon factors
Time-Dependent DFT
Excitation Energies and Oscillator Strengths
Excited state gradients
Polarizabilities
Hyperpolarizabilities
Dispersion Coefficients
Circular Dichroism (CD)
Optical Rotation (OR), Optical Rotation Dispersion (ORD)
Magnetizability
Magnetic Circular Dichroism (MCD)
Verdet constant and Faraday term
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
Transport properties: Non-self-consistent Green's function

85.10.201.17

Copyright Terms of UsePrivacy Policy