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/

Zendy Plus

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

Zendy Tools

Zendy Open

We study nonadiabatic coupling in systems of weakly interacting open-shell molecules which have nearly degenerate electronic states and hence significant nuclear derivative couplings. By comparison to numerically calculated nuclear derivatives of adiabatic electronic wave functions, we show that nonadiabatic couplings are represented accurately by diabatization using a recent multiple-property-based algorithm [T. Karman et al., J. Chem. Phys. 144, 121101 (2016)]. Accurate treatment of weakly interacting molecules furthermore requires counterpoise corrections for the basis-set superposition error. However, the generalization of the counterpoise procedure to open-shell systems is ambiguous. Various generalized counterpoise schemes that have been proposed previously are shown to be related through different choices for diabatization of the monomer wave functions. We compare these generalized counterpoise schemes and show that only two approaches accurately describe long-range interactions. In addition, we pr...

Diabatic states, nonadiabatic coupling, and the counterpoise procedure for weakly interacting open-shell molecules