对自定义泛函显然不会有现成的内置的D3参数，D3参数也得自定义，仔细看 DFT-D色散校正的使用 http:/...
A comparative study of the xDH-PBE0 and DSD-PBEPBE-D3BJ doubly hybrid density functionalsdoi:10.1080/00268976.2015.1129462Neil Qiang SuXin XuTaylor & Francis
# DSDPBEP86/BasisSet em=gd3bj IOp(3/125=0079905785,3/78=0429604296,3/76=0310006900,3/74=1004) IOp(3/174=0437700,3/175=-1,3/176=0,3/177=-1,3/178=5500000)以上内容来自Sobereva老师344号Bloc( http://sob…
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...