TREXIO files used for the validation tests in the paper entitled 'TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods'.
Description
The TREXIO files used for the validation tests in the paper entitled TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods. The detail about the TREXIO library is described in the JCP article [J. Chem. Phys. 158, 174801 (2023)] and the GitHub repository [https://github.com/TREX-CoE/trexio]. The TREXIO files were generated using TREXIO version 2.3.2 (and the corresponding Python API version 1.3.2).
Resources
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Format |
Description |
Link |
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0 |
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http://data.europa.eu/88u/dataset/oai-zenodo-org-8382156 |
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0 |
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http://data.europa.eu/88u/dataset/oai-zenodo-org-8382156 |
Tags
- turborvb
- turbogenius
- quantum-monte-carlo