English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

When using atom-centered integration grids, the portion of the grid thatbelongs to a certain atom also moves when this atom is displaced. In the paper,we investigate the moving-grid effect in the calculation of the harmonicvibrational frequencies when using all-electron full-potential numericatomic-centered orbitals as the basis set. We find that, unlike the first orderderivative (i.e., forces), the moving-grid effect plays an essential role forthe second order derivatives (i.e., vibrational frequencies). Further analysisreveals that predominantly diagonal force constant terms are affected, whichcan be bypassed efficiently by invoking translational symmetry. Our approacheshave been demonstrated in both finite (molecules) and extended (periodic)systems.

The Moving-Grid Effect in the Harmonic Vibrational Frequency Calculations with Numeric Atom-Centered Orbitals