Water Cluster Electron Density Database

This database contains electron densities represented in the def2-universal-JFIT atom centered basis for select members of the Database of Water Cluster Minima from Rakshit and co-workers. All densities are projected from the one particle reduced density matrix with the total number of electrons constrained to the correct number. See attached description for details.本数据库收录了Rakshit及其合作者构建的水团簇极小值数据库（Database of Water Cluster Minima）中部分选取成员的电子密度数据，所有数据均以def2-universal-JFIT原子中心基组（def2-universal-JFIT atom centered basis）进行表征。所有电子密度均由单粒子约化密度矩阵（one particle reduced density matrix）投影得到，且电子总数被约束为准确数值。详细信息请参见附件说明。