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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