Data related to "Frozen-Density Embedding for including environmental effects in the Dirac-Kohn-Sham theory: an implementation based on density fitting and prototyping techniques"

Geometries and data of several gold clusters embedded using an increasing number (5, 10, 20, 40 and 80) of water molecules.本数据集包含通过嵌入数量依次递增（5、10、20、40与80）的水分子所得到的多个金团簇（gold clusters）的几何结构与相关数据。