[CP2K-user] M06-2X DFT functional

Frederick Stein nwfr... at googlemail.com
Tue Sep 3 12:16:38 UTC 2019

Dear Subhasish,

The DFT part of M06-2X should be XC_HYB_MGGA_XC_M06_2X. It is basically the 
combination of XC_MGGA_X_M06_2X and XC_MGGA_C_M06_2X. When you want to use 
M06-2X within CP2K, you have the following options:
1) Within 6.1.0 use XC_MGGA_X_M06_2X and XC_MGGA_C_M06_2X.
2) Within 6.1.0 adjust the code by either using the patches in 
https://groups.google.com/forum/#!searchin/cp2k/wb97x%7Csort:date/cp2k/ARya5uM-pA4/2wt5PgtkAQAJ by 
Stanislav or applying the patches from PRs 304 and 422 (
https://github.com/cp2k/cp2k/pull/304, https://github.com/cp2k/cp2k/pull/422) 
and use XC_HYB_MGGA_XC_M06_2X.
3) Use the latest trunk from CP2K with XC_HYB_MGGA_XC_M06_2X. (The PRs from 
2 have already been included.)
Please keep in mind that you need an additional HF section in all of these 
three cases.

Best regards,

Am Dienstag, 3. September 2019 12:59:46 UTC+2 schrieb SUBHASISH MALLICK:
> 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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