Calculation of Vibrational Circular Dichroism Spectra Employing Nuclear Velocity Perturbation or Magnetic Field
1Department of Chemistry, University of Zürich, Winterthurerstrasse 190, 8057 Zürich, Switzerland.
Abstract:
We present the implementation of an AO-based solver for vibrational circular dichroism (VCD) spectra calculations, employing nuclear velocity perturbation theory using velocity-gauge included in atomic orbitals or magnetic field perturbation theory using gauge-including atomic orbitals. The implementations are done within the Gaussian and plane waves framework in the CP2K package. The previously implemented approaches in CP2K are based on MO-solvers, which solve the Sternheimer equation for linear response. Our AO-solver implementations were validated against the MO-solver by performing VCD calculations for the R-enantiomer of mirtazapine. Additionally, we extended the AO-based solver implementation to nuclear displacement perturbation theory in order to calculate infrared absorption spectra. The AO-based solver produced spectra that matched exactly with the MO-based results, confirming the accuracy of the implementation. This allows for efficient calculations of vibrational properties, further extending the capabilities of CP2K for large molecular systems.
Related Concept Videos
¹H NMR: Interpreting Distorted and Overlapping Signals
As Δν decreases and the signals move closer, the doublets appear increasingly distorted. The intensities of the inner lines increase at the cost of those of the outer lines as the signals are...
IR Spectroscopy: Hooke's Law Approximation of Molecular Vibration
According to Hooke's law, the vibrational frequency is directly proportional to...
NMR Spectrometers: Resolution and Error Correction
Atomic Nuclei: Nuclear Relaxation Processes
Atomic Nuclei: Larmor Precession Frequency
IR Spectroscopy: Molecular Vibration Overview
Stretching vibrations are vibrational motions that occur along the bond line, changing the bond length or distance between two bonded atoms. They are further distinguished as symmetric or asymmetric. In symmetric stretching, the...


