欧阳翼德 发表于 2019-6-27 14:43
计算nbo电荷的关键词就是pop=nbo吧，高斯关键词不是不区分大小写么

不区分大小写

你的问题和NBO毫无关系，已把你的标题改了。
另外若无特殊原因不要写saveNBO，要看NBO轨道用Multiwfn结合NBO plot文件方便得多，若存到chk里你还得去对照序号。看
使用Multiwfn绘制NBO及相关轨道
http://sobereva.com/134

欧阳翼德 发表于 2019-6-27 14:43
计算nbo电荷的关键词就是pop=nbo吧，高斯关键词不是不区分大小写么

这个关键词是之前问高斯得到的，手册上也有这么写的。

让你变成回忆 发表于 2019-6-27 14:50
Basis sets of Ahlrichs and coworkers: the SV, SVP, TZV, TZVP keywords refer to the initial formation ...

谢谢，去掉连接符之后跑起来了！

Basis sets of Ahlrichs and coworkers: the SV, SVP, TZV, TZVP keywords refer to the initial formations of the split valence and triple zeta basis sets from this group [Schaefer92, Schaefer94]. The newer redefinitions of these basis sets in [Weigend05, Weigend06] are requested with the keywords Def2SV, Def2SVP, Def2SVPP, Def2TZV, Def2TZVP, Def2TZVPP, Def2QZV, Def2QZVP, Def2QZVPP, and QZVP. Note that Def2SVPP corresponds to the “def2-SV(P)” basis set in [Weigend05]; all other names follow those in the paper with the hyphen removed.

来源：Gaussian官网

计算nbo电荷的关键词就是pop=nbo吧，高斯关键词不是不区分大小写么