Published February 14, 2024 | Version v2
Dataset Open

Data and geometries for "Understanding X-ray absorption in liquid water using triple excitations in multilevel coupled cluster theory"

Authors/Creators

  • 1. Norwegian University of Science and Technology
  • 2. Technical University of Denmark
  • 3. Stockholm University
  • 4. University of Zurich

Description

Geometries and raw and processed data for the paper "Understanding X-ray absorption in liquid water using
triple excitations in multilevel coupled cluster theory"

This work has received funding from the European Research Council (ERC)
under the European Union’s Horizon 2020 Research and Innovation Program
(grant agreement no. 101020016 and 860553), the Research Council of Norway through FRINATEK (project no. 275506), the Swedish Research Council (grant agreement no. 2021-04521), the Independent Research Fund Denmark--Natural Sciences, DFF-RP2 (grant no. 7014-00258B)
Computing resources from UNINETT Sigma2—the National Infrastructure for High Performance Computing
and Data Storage in Norway (project no. NN2962k),
from DeIC—Danish Infrastructure Cooperation (grant no. DeiC-DTU-N3-2023027), and from the Swiss National Supercomputing Centre  (project ID uzh1).

Files

source_data.zip

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Additional details

Funding

European Commission
SMART-X - Study of carrier transport in MAterials by time-Resolved specTroscopy with ultrashort soft X-ray light 860553
European Commission
QuantumLight - Coupled cluster theory for polaritons: changing molecular properties with quantum light 101020016