Hybrid DFT/MP2 calculations of CuF structures predicted by evolutionary algorithm

  • Mikhail Kuklin (Creator)
  • Lorenzo Maschio University of Turin (Contributor)
  • Denis Usvyat Humboldt-Universität zu Berlin (Contributor)
  • Florian Kraus (Contributor)
  • Antti Karttunen (Contributor)



The dataset contains files from quantum-chemical calculations of CuF crystal structures implemented by CRYSTAL17 (v. 1.0.1 and v. 1.0.2) and CRYSCOR codes (a development version). Input parameters of the calculations can be found at the beginning of the CRYSTAL17 and CRYSCOR output files. All of these CuF crystal structures were predicted by the evolutionary algorithm-based method (USPEX). Please, read the paper (https://doi.org/10.1002/chem.201902314) for more details.

PBE0 hybrid functional and TZVP basis set were used for the optimization of CuF structures. Grimme's D3 dispersion correction with zero-damping scheme (ZD) was utilized in all optimizations. Then, single point calculations of optimized by DFT-D3 CuF structures were implemented by local second‐order Møller–Plesset perturbation theory (LMP2). TZVPP basis set was used in this case (TZVP for F). LMP2 calculations with extended basis sets (TZVPP+f) were carried out for some structures found by DFT-D3.

The files in the dataset have the names like "Z2a" which reflect labels of the CuF structures (read the paper (https://doi.org/10.1002/chem.201902314) for more details). Label tells the number of formula units used in the USPEX search that produced the structure (Z=2 for Z2 a i.e. Cu2F2). Letter (a, b, c, …) tells the energy ranking of the structure within this class of structures ("a" being the lowest‐energy structure). Dataset contains the files of CuF with the following numbers of units: 2,3,4,5,6,7, and 8.
Date made available6 Aug 2019

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