输入如下：#p opt pbepbe em=GD3BJ IOp(3/76=1000003750,3/77=0625006250) IOp(3/175=1462300,3/...
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…
%chk=CoPc.chk #p opt b3lyp/6-311g(2d,p) EmpiricalDispersion=GD3BJ freq FePc-spin3 0 3 N...
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...