eT code for MLCC3 and charge transfer number calculations used in "Understanding X-ray absorption in liquid water using triple excitations in multilevel coupled cluster theory"
eT code for MLCC3 and charge transfer number calculations used in "Understanding X-ray absorption in liquid water using triple excitations in multilevel coupled cluster theory"
Version of the eT program used to perform calculations for the paper "Understanding X-ray absorption in liquid water using triple excitations in multilevel coupled cluster theory" . Data and geometries for the study can be found here. This work has received funding from the European Research Council (ERC) under the European Union’s Horizon 2020 Research (grant agreement no. 101020016), the Research Council of Norway through FRINATEK (project no. 275506), 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).
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