D4 Dispersion Correction in CP2k?

M. Brehm brehmin... at gmail.com
Thu Aug 2 14:41:58 CEST 2018


Dear all,

recently, Stefan Grimme's group published the "D4" version of their famous 
dispersion correction, which is, e.g., already implemented in the current 
TurboMole release. Are there any plans to implement this method in CP2k? If 
this is the case, is there already an estimate when it might be available?

I am afraid that it will be more involved than D2 or D3, because D4 
requires a complete separate tight binding calculation of the system in 
every step if I understood it correctly...

However, I am sure that this feature will be highly interesting for the 
CP2k community.

Best regards,
Martin
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