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 Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

We present efficient implementations of the multilevel CC2 (MLCC2) and multilevel CCSD (MLCCSD) models. As the system size increases, MLCC2 and MLCCSD exhibit the scaling of the lower-level coupled cluster model. To treat large systems, we combine MLCC2 and MLCCSD with a reduced-space approach in which the multilevel coupled cluster calculation is performed in a significantly truncated molecular orbital basis. The truncation scheme is based on the selection of an active region of the molecular system and the subsequent construction of localized Hartree–Fock orbitals. These orbitals are used in the multilevel coupled cluster calculation. The electron repulsion integrals are Cholesky decomposed using a screening protocol that guarantees accuracy in the truncated molecular orbital basis and reduces computational cost. The Cholesky factors are constructed directly in the truncated basis, ensuring low storage requirements. Systems for which Hartree–Fock is too expensive can be treated by using a multilevel Hartree–Fock reference. With the reduced-space approach, we can handle systems with more than a thousand atoms. This is demonstrated for paranitroaniline in aqueous solution.

Multilevel CC2 and CCSD in Reduced Orbital Spaces: Electronic Excitations in Large Molecular Systems