The UZH protocol decomposes CP2K simulation errors into basis-set and pseudopotential components via molecular calibration, crystal validation, and external benchmarks, then produces revised MOLOPT basis sets and GTH pseudopotentials.
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The UZH protocol: Separating errors and constructing improved CP2K basis sets and pseudopotentials
The UZH protocol decomposes CP2K simulation errors into basis-set and pseudopotential components via molecular calibration, crystal validation, and external benchmarks, then produces revised MOLOPT basis sets and GTH pseudopotentials.