Bond-breaking-dipole-polarizability-decomposition

Dataset results for the paper "Unraveling chemical bonding mechanisms through dipole moment variations under external electric fields". This repository includes: input and output files for psi4 calculations scripts to automatize psi4 calculations scripts for manipulation of molden files using Multiwfn scripts for gaussian grid manipulation and dipole polarizability decomposition gnuplot scripts for plotting论文《基于外电场下偶极矩变化解析化学键机制》（Unraveling chemical bonding mechanisms through dipole moment variations under external electric fields）的数据集成果。 本仓库包含如下内容： psi4计算的输入与输出文件 用于自动化psi4计算的脚本 使用Multiwfn处理Molden文件的脚本 用于高斯格点操作与偶极极化率分解的脚本 用于绘图的gnuplot脚本