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

This work assesses the performance of the recently proposed global naturalorbital functional (GNOF) against the charge delocalization error. GNOFprovides a good balance between static and dynamic electronic correlationleading to accurate total energies while preserving spin, even for systems witha highly multi-configurational character. Several analyses were applied to thefunctional, namely i) how the charge is distributed in super-systems of twofragments, ii) the stability of ionization potentials while increasing thesystem size, and iii) potential energy curves of a neutral and charged diatomicsystem. GNOF was found to practically eliminate the charge delocalization errorin many of the studied systems or greatly improves the results obtainedpreviously with PNOF7.

Outstanding Improvement in Removing the Delocalization Error by Global Natural Orbital Functional