DFT-D3 with HSE06 functional

YE-FEI LI godb... at gmail.com
Wed Apr 30 13:37:29 UTC 2014


Dear CP2K users and developers:
    These days I am trying to perform HSE06-D3 calculations in CP2K. 
However, I found that HSE06 is not listed in reference_functional in 
VDW_POTENTIAL section yet. I have the parameters of S6, Sr6 and S8 for 
HSE06. Can I just define this parameters using D3_SCALING, then it is 
HSE06-D3? Is it correct? Thanks!
Best,
Yefei
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