Data to "Assessment of post-SCF Methods with Localized Basis Sets for Periodic Systems using FCI-QMC"
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资源简介：
The data contains two archives: One containing all files to calculate the FCIDUMP files in CP2K, and the remaining input and output files of the FCIQMC calculations using NECI, and a second one with all files for DFT and correlated calculations using CP2K.
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Rodare创建时间：
2024-12-20
