最近浏览到一篇有关Ru配合物的文章：Optically Pure C1‑Symmetric Cyclic(alkyl)(amino)carbene Ruthenium Complexes for Asymmetric Olefin Metathesis（J. Am. Chem. Soc. 2020, 142, 19895−19901 ），中间有关于使用Gaussian 09进行量子化学计算的部分，在其SI中，是这样描述计算细节的：
Geometries were optimized with the Gaussian09 package using the PBE0-D3 functional. The electronic configuration of the system was described with the split-valence SVP basis set for main group atoms (C, H, N, Cl and O) and the relativistic Stuttgart-Dresden effective core potential with the associated valence triple-ζ basis set for Ru. All geometries were confirmed as minimum or transition state through frequency calculations. The reported free energies were built through single point energy calculations on the PBE0-D3 geometries using the PBE0-D3 functional and the triple-ζ TZVP basis set for main group atoms. Solvent effects were included with the PCM model using THF as the solvent.To this PBE0-D3/TZVP electronic energy in solvent, thermal corrections were added from the gas-phase frequency calculations at the PBE0-D3/SVP level.
3 适合。但单点可以用更高级别，诸如双杂化泛函结合def2-TZVP
文中表述在准确性上略微欠缺。PBE0-D3/TZVP里TZVP有一定歧义，而且后头说thermal corrections were added from the gas-phase frequency calculations at the PBE0-D3/SVP level但根据前面描述，几何优化似乎对Ru用的是SDD。文章的这种含糊表述十分不建议效仿。必须把def-和def2分清楚。 作者Author: 细雨微凉 时间: 2020-12-2 09:23
谢谢Sob老师，把帖子里格式改了，希望对后面的人也有所帮助；其实就是因为前后文理解不能所以才准备问问；另外，像这种 the relativistic Stuttgart-Dresden effective core potential with the associated valence triple-ζ basis set 的描述在文章里可以直接写成SDD 吗？感觉这样的描述有点奇奇怪怪的感觉，还是说正规的写法是这么要求的？作者Author: sobereva 时间: 2020-12-2 11:06