use the empirical correction term of DFT-D3 in the classical MD

JianBiao jianbia... at gmail.com
Fri May 23 12:23:10 UTC 2014


Dear CP2K developers,
    Is it possible to use DFT-D3 to calculate the dispersion energies 
during the classical MD simulations? Because the dispersion term in  
CP2K_INPUT <http://manual.cp2k.org/trunk/CP2K_INPUT.html> / FORCE_EVAL<http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL.html>
 / MM <http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM.html> / 
FORCEFIELD<http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD.html>
 / NONBONDED<http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED.html>
/
BMHFTD<http://manual.cp2k.org/trunk/index.html#CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/NONBONDED/BMHFTD.html>
 is similar to Grimme's damped empirical correction, one can use the dft-d3 
to calculate the dispersion energy and corresponding forces. Could you 
please give some suggestions? 

Best wishes
JianBiao
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