Pseudopotential for M06-L

[August Melcher]

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? Or perhaps there is something wrong with my 
input file?

"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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