D4 Dispersion Correction in CP2k?
brehmin... at gmail.com
Thu Aug 2 14:41:58 CEST 2018
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
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