RAW DATA overlaps

RAW DATA files corresponding to the molecular orbitals (MO) of both monomers (MOmons) and their overlap matrix in the dimer (Sdim). For a specific lateral contact, say X, we have thus the X_MOmons.txt and X_Sdim.txt files. Inputs are then easily constructed, e.g.: cat X_Sdim.txt files X_MOmons.txt > X.inp. After computation, the complete overlap matrix in the monomer basis is contained in X_Smon.out.本数据集包含两类单体（monomers，缩写MOmons）的分子轨道（molecular orbitals，缩写MO），以及其二聚体中的单体重叠矩阵（overlap matrix，缩写Sdim）的原始数据文件。 针对某一特定侧向接触（lateral contact），以X指代该接触，则对应的数据文件为X_MOmons.txt与X_Sdim.txt。输入文件可通过简易方式构建，例如执行命令：cat X_Sdim.txt files X_MOmons.txt > X.inp。计算完成后，单体基组（monomer basis）下的完整重叠矩阵将存储于X_Smon.out文件中。