[CP2K:5462] Pseudopotential for M06-L

[Christopher Knight]

Hi August,

The correlation part seems to be missing from that input, try the following: FUNCTIONAL XC_MGGA_X_M06_L XC_MGGA_C_M06_L

With the M06_L PP parameters below and a couple quick calculations (500Ry, TZV2P, 10 Angstrom^3), I get 

BE = 2*E_Monomer - E_Dimer = 5.48 kcal/mol.


chris


=============

#
H GTH-M06_L-q1
    1
    0.200000000000       2   -4.30444    0.799586
       0
#
O GTH-M06_L-q6
    2    4
     0.24084771    2   -17.00218284     2.49799489
    1
     0.22187778    1    18.01262971




On Jun 26, 2014, at 4:57 PM, August Melcher wrote:

> Hello again,
> 
> I'm running into a problem computing water dimer potential energy curves with GPW. I tried three different pseudopotentials (PBE, PBE0, and PBE "re-optimized" for M06-L) and two different basis sets (TZV2P and MOLOPT-TZV2PX) and all of them significantly underbind the dimer. 
> 
> Attached are the curves as well as a sample input file. The reference data was taken from "Further analysis and comparative study of intermolecular interactions using dimers from the S22 database" Laszlo Fusti Molnar, Xiao He, Bing Wang and Kenneth M. Merz Jr. J. Chem. Phys. 131, 065102 (2009); http://dx.doi.org/10.1063/1.3173809
> 
> I noticed the comment below in another thread. Could this be the cause of the underbinding I'm noticing?
> 
> "I looked at some of the source code files related to the calling of the XC functionalities. In particular, the xc_libxc.f file states the following as a comment at the beginning of the file.
> 
> !>      WARNING: In the subroutine libxc_lsd_calc, it could be that the
> !>      ordering for the 1st index of v2lapltau, v2rholapl, v2rhotau,
> !>      v2sigmalapl and v2sigmatau is not correct. For the moment it does not
> !>      matter since the calculation of the 2nd derivatives for meta-GGA
> !>      functionals is not implemented in CP2K.
> 
> If this is the case, then it is possible that a meta-GGA functional (which generally is a function of the laplacian of the density) such as M06-2X may not work properly in CP2K. Sorry I could not be of more help."
> 
> Thanks,
> August
> 
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> <m06-L.inp><pseudobench.xlsx>

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