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'.
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https://zenodo.org/record/8382155
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资源简介：
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).
创建时间：
2023-11-24
