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Implementation of Nuclear Velocity Perturbation and Magnetic Field Perturbation Theory in CP2K and Their Application to Vibrational Circular Dichroism

  • Edward Ditler
    Edward Ditler
    Department of Chemistry, University of Zurich, CH-8057 Zurich, Switzerland
  • Tomáš Zimmermann
    Tomáš Zimmermann
    Department of Chemistry, University of Zurich, CH-8057 Zurich, Switzerland
  • Chandan Kumar
    Chandan Kumar
    Department of Chemistry, University of Zurich, CH-8057 Zurich, Switzerland
  • , and 
  • Sandra Luber*
    Sandra Luber
    Department of Chemistry, University of Zurich, CH-8057 Zurich, Switzerland
    *E-mail: [email protected]
    More by Sandra Luber
Cite this: J. Chem. Theory Comput. 2022, 18, 4, 2448–2461
Publication Date (Web):April 1, 2022
https://doi.org/10.1021/acs.jctc.2c00006
Copyright © 2022 American Chemical Society

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    Abstract

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    We present the implementation of nuclear velocity perturbation theory (NVPT), using a pioneering combination of atom-centered (velocity-dependent) Gaussian basis functions and plane waves in the CP2K package. The atomic polar tensors (APTs) and atomic axial tensors (AATs) are evaluated in the velocity representation using efficient density functional perturbation theory. The presence of nonlocal pseudopotentials, the representation of potentials on numerical integration grids, and effects arising from the basis functions being centered on the atoms have been considered in the implementation. The Magnetic Field Perturbation Theory (MFPT) using gauge-including atomic orbitals is implemented in the same code and compared to the NVPT. Our implementation is the first to compare both approaches (MFPT and NVPT) in the same code. The implementation has been verified via sum rules and by investigating the gauge origin dependence of the AATs for a set of small molecules, oxirane, and fluoro-oxirane. We also present vibrational circular dichroism spectra that are related to the APTs and AATs, applying both theories.

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    The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jctc.2c00006.

    • Additional analysis of basis set convergence and matrix elements as well as optimized coordinates (PDF)

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    Cited By

    This article is cited by 4 publications.

    1. Daria Ruth Galimberti. Vibrational Circular Dichroism from DFT Molecular Dynamics: The AWV Method. Journal of Chemical Theory and Computation 2022, 18 (10) , 6217-6230. https://doi.org/10.1021/acs.jctc.2c00736
    2. Dongbo Zhao, Kang Liao, Benkun Hong, Wei Li, Shuhua Li. Accurate and efficient prediction of vibrational circular dichroism spectra of condensed-phase systems with the generalized energy-based fragmentation method. Electronic Structure 2023, 5 (1) , 014001. https://doi.org/10.1088/2516-1075/acb1e7
    3. Sascha Jähnigen, Katia Le Barbu‐Debus, Régis Guillot, Rodolphe Vuilleumier, Anne Zehnacker. How Crystal Symmetry Dictates Non‐Local Vibrational Circular Dichroism in the Solid State. Angewandte Chemie 2023, 135 (5) https://doi.org/10.1002/ange.202215599
    4. Sascha Jähnigen, Katia Le Barbu‐Debus, Régis Guillot, Rodolphe Vuilleumier, Anne Zehnacker. How Crystal Symmetry Dictates Non‐Local Vibrational Circular Dichroism in the Solid State. Angewandte Chemie International Edition 2023, 62 (5) https://doi.org/10.1002/anie.202215599

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