Gaussian 辅助脚本（Gaussian helper scripts）¶
本目录收录 Gaussian 计算的前后处理脚本。所有 Python 脚本均支持 -h 查看完整参数说明，Bash 脚本可用 bash <脚本> -h 或阅读文件头部注释。
| 脚本 | 功能 |
|---|---|
| g16_log_summary.py | g16_log_summary.py - summarize Gaussian 16 output files (.log/.out) into a table, CSV or JSON. |
| gjf_builder.py | gjf_builder.py - generate Gaussian 16 input files (.gjf) from xyz, Gaussian output or existing gjf files. |
| log2xyz.py | log2xyz.py - extract geometries from Gaussian 16 opt / scan / IRC output into (multi-frame) xyz, |
| opt_monitor.py | opt_monitor.py - follow a Gaussian 16 geometry optimization step by step. |
| spectrum_ir_raman.py | spectrum_ir_raman.py -- IR and Raman spectra from Gaussian harmonic frequency |
| spectrum_uvvis_ecd.py | spectrum_uvvis_ecd.py -- UV-Vis absorption and ECD spectra from Gaussian |
| thermo_qrrho.py | thermo_qrrho.py -- teaching-sized quasi-RRHO thermochemistry from Gaussian 16 |
依赖¶
pip install numpy matplotlib scipy ase # 基础依赖
pip install pymatgen phonopy seekpath spglib cclib # 部分脚本的可选依赖
用法示例¶
python g16_log_summary.py -h
python gjf_builder.py -h
python log2xyz.py -h
python opt_monitor.py -h
python spectrum_ir_raman.py -h
python spectrum_uvvis_ecd.py -h
Note
脚本按真实输出格式编写，但不同软件版本的输出可能略有差异；使用前建议先在小体系上核对结果。