目前通过LOBSTER软件进行晶体轨道哈密顿布居(Crystal Orbital Hamiltonian Population，COHP)打算来剖析化学键非常盛行，详细的事理和打算方法可以负责阅读手册和原始文献，亦可以参考文末资料，这里不做详细解释。
LOBSTER官网：
http://www.cohp.de/
开拓者课题组主页：
http://www.ssc.rwth-aachen.de/index.php?menuID=2
LOBSTER3.2更新日志：
algorithmic changes in fatband to make it consistent with DOS
modified indices for the orbitalwise interactions to be consistent with the total interaction indices
modified the format for outputs with a matrix form
setup GROSSPOP.lobster as a default output
new: skipGrossPopulation keyword
new: k-resolved COHP feature
fixed: bugs in 5f basis functions of Ac & Th which caused an
error in the orbital-overlap calculations
来源：Richard Dronskowski教授推特
海内上海大学杨炯和张文清老师课题组联合德国亚琛工业大学的Richard Dronskowski教授开拓了最新的band-resolved projected crystal orbital Hamilton populations (COHPs) 功能，紧张结果图见下面，同期间待大神们详细的打算教程。
J. Comput. Chem. 2019, 40, 1693–1700
最新版可以通过官网或者以下网盘下载：
http://lanzous.com/u/dft_family
参考资料：
1) http://blog.wangruixing.cn/2019/04/22/cohp/
2) https://space.bilibili.com/45550176/#/channel/index
3) http://blog.sciencenet.cn/blog-567091-796757.html
4) http://blog.sciencenet.cn/home.php?mod=space&uid=90975&do=blog&id=1137555
