Dispersion corrected, Spin-component scaled Double Hybrid (DSD-DFT)

Rasoul Nasiri nasir... at gmail.com
Tue Jun 18 17:41:22 CEST 2013


Hello all,

I'm trying to perform an AIMD simulation based on the specific DFT
calculations with CP2K.

Can I use a double hybrid functional (PBE and P86) in which dispersion
effect
 and spin-components have been taken into account?

I'm interest to use PBE exchange, P86 correlation and D3 Grimm dispersion
for my MD simulations.

Best wishes
Rasoul
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