[CP2K-user] M06-2X DFT functional

SUBHASISH MALLICK 2016r... at mnit.ac.in
Tue Sep 3 10:59:46 UTC 2019


I want to use M06-2X DFT functional in conjunction with 6-31G* basis sets 
in cp2k version 6.1.0. In this purpose I used libxc library, where, only 
XC_MGGA_C_M06_2X functional is supported in cp2k version 6.1.0 and the  
XC_MGGA_X_M06_2X and 
XC_HYB_MGGA_XC_M06_2X are not supported in the current version of cp2k. May 
I ask you among the above three M06-2X functionals mentioned in libxc which 
is equivallent to the gaussian M06-2X and why other two functionals are not 
supported in this version? 
Is there any way to implement the HYB_MGGA functionals in cp2k version 
6.1.0.
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