A comparative study of the xDH-PBE0 and DSD-PBEPBE-D3BJ doubly hybrid density functionalsdoi:10.1080/00268976.2015.1129462Neil Qiang SuXin XuTaylor & Francis
例如我采用PBE的D3参数进行PBE0-1/3的计算，关键词的写法如下：pbepbe/6-31g* iop(3/76=1000003333...
也是，你这金属原子太多了，哈哈。还有，色散我觉得用DFTD3（BJ）也行，不会增加计算量，结果按理说...
We present here a comparative study of the xDH-PBE0 and DSD-PBEPBE-D3BJ doubly hybrid (DH) functionals, which follow two different kinds of implementations. Emphasis has been laid on examining the fractional charge behaviours in relation to delocalisation errors of approximate functionals. Results...