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 Frequencies
Numerical 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.

 

Copyright      Terms of Use      Privacy Policy
Search:
Home
About
News
Sitemap
Contact
Why ADF?
Brochure
Demos
Trial Version
How to buy
Downloads
FAQ
Newsletters
Documentation
Community