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

We examine the application of the recently developed dual basis methods ofHead-Gordon and co-workers to double hybrid density functional computations.Using the B2-PLYP, B2GP-PLYP, DSD-BLYP and DSD-PBEP86 density functionals, weassess the performance of dual basis methods for the calculation ofconformational energy changes in C$_4$-C$_7$ alkanes and for the S22 set ofnoncovalent interaction energies. The dual basis methods, combined withresolution-of-the-identity second-order M{\o}ller-Plesset theory, are shown togive results in excellent agreement with conventional methods at a much reducedcomputational cost.

Computationally efficient double hybrid density functional theory using dual basis methods