Dataset for "A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions"
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下载链接：
https://www.materialsdatafacility.org/detail/wangguangming_new_generation_additions_v1.1/
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资源简介：
Data is included for K, Ca, Ga, Ge, As, Se, Br, Kr and other selected elements (H, He, Li, Be, F, Ne). Included are various directories including atomic and molecular data for various ECPs. Within each atom or molecule directory, we include data for the all-electron, uncorrelated core, and various ECPs considered in the paper. Additionally, "data_csv" contains molecular binding curves for a given basis set as csv files.
提供机构：
Materials Data Facility
创建时间：
2019-06-28
