Supplementary Information

The supplementary information contains two examples that demonstrate functionality not available previously, namely parsing BSSE energies and parsing atomic charges computed by calling one program from inside another. Both examples include input and output files and Python scripts for cclib 2.0, and a README file provides a detailed overview.本补充材料包含两个示例，用以展示此前尚未实现的两项功能：一是解析基组叠加误差（BSSE，Basis Set Superposition Error）能量，二是解析通过在一个程序内部调用另一程序所计算得到的原子电荷。两个示例均包含适配cclib 2.0的输入文件、输出文件及Python脚本，附带的README文件提供了详细的概述说明。