[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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