Frequencies
Harmonic frequencies can be computed in ADF either numerically or analytically. The frequencies are computed numerically by differentiation of energy gradients in slightly displaced geometries [12, 13]. The analytical second derivatives implementation in ADF is based on [208, 209, 210].
Analytical FrequenciesNumerical Frequencies
Accuracy
Cartesian versus Z-matrix displacements
Frequencies and GEOVAR keyword
Isotope Shifts of Vibrational Frequencies
Scanning a Range of Frequencies
Raman Intensities for Selected Frequencies
Vibrational Circular Dichroism (VCD) spectra.
