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:/...
# 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…
A comparative study of the xDH-PBE0 and DSD-PBEPBE-D3BJ doubly hybrid density functionalsdoi:10.1080/00268976.2015.1129462Neil Qiang SuXin XuTaylor & Francis
revDSD-PBEP-86-D3(BJ)/def2-QZVPP进行Binding Energy (BE) 的计算，发现使用revDSD-PBEP-86-D3...
Grimme D2 D3系列方法?可以看看手册，说的很清楚 现在一般会用D3 IVDW = 12 (BJ方法)
[Makefile] => Array ( [expected] => d2f61de81d762aaee5a5876798e702d513eb2ad80cd5e9a62ff256f4b88fb2f7da8876bd74ed7d20f2b95843d1de7c6eba155aaf1f9509029e3ec15b3256999a [current] => ) [build/artifacts/appstore/qownnotesapi.tar ...
『文旅部再次提醒!』https://mp.weixin.qq.com/s?__biz=MzA4MjQxNjQzMA==&mid=2768813197&idx=1&sn=44d3e5a847c7b98514d012c649121275&chksm=bf7a1acc880d93da762350416dcd7eed8d8ad436d533009b36cdd6fab909f018f9d0aa0fc862&mpshare=1&srcid=0125c4VV5RbNXWDWtBxGgLVc&sharer_sharetime=1674623638...
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...
the zero and BJ damping parameters of DFT-D3 zero-damping BJ-damping
同时用revDSD-PBEP86-D3计算的CO的吸附能是正值0.07Ha，与实验测得(实验是负值)的严重偏离。想请教...