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

Formulae are derived and implemented for the analytic calculation of first-order molecular properties at the level of explicitly-correlatedsecond-order Møller-Plesset perturbation theory. In this theory, which is denoted as MP2-F12 theory, Slater-type geminalsare used to expand the first-order wave function. A second-order perturbation theory correction for single excitations intoa complementary auxliary basis set is also included. At the MP2-F12 level, it seems sufficient to restrict the analytic calculationof energy derivatives to the level of standard approximation A of MP2-F12 theory and to assume the extended Brillouin conditionto hold. Smooth and rapid convergence towards the basis-set limit is observed for the dipole moments of a selection of smallclosed- and open-shell molecules when calculated at the RI-MP2-F12/2A * [T+V] + CABS singles level in augmented correlation-consistent polarized valence double-, triple-, and quadruple-zeta basis sets that have been optimized especially for use in MP2-F12 theory.

Analytic Calculation of First-order Molecular Properties at the Explicitly-correlated Second-order Møller-Plesset Level