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"
Authors/Creators
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1.
Norwegian University of Science and Technology
Contributors
Project manager (2):
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1.
Technical University of Denmark
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2.
Norwegian University of Science and Technology
Description
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).
Files
Files
(5.8 MB)
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md5:e46e43842b2211469e9dcb353dd218e2
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5.8 MB | Download |
Additional details
Related works
- Documents
- Preprint: 10.48550/arXiv.2308.09495 (DOI)
Funding
- European Commission
- QuantumLight - Coupled cluster theory for polaritons: changing molecular properties with quantum light 101020016
- The Research Council of Norway
- Theoretical probing of local and ultrafast phenomena using advanced light sources 275506
- Danmarks Frie Forskningsfond
- Natural Sciences, DFF-RP2 (grant no. 7014-00258B) 7014-00258B
- Uninett (Norway)
- Project NN2962k NN2962k
- Danish e Infrastructure Cooperation
- Grant no. DeiC-DTU-N3-2023027 DeiC-DTU-N3-2023027
Software
- Repository URL
- https://gitlab.com/alexancp/eT/
- Programming language
- Fortran Free Form
- Development Status
- Inactive