Minnesota Functionals.

[max mercy]

Dear CP2K community,

I am a new users of CP2K. I found this code fantastic and very complete. 

It is great that we can use DFT such BLYP with the dispersion from Grimme. 

I am use of Gaussian and in this community of molecular mechanism study the functional developed by the group of Prof. Donald Truhlar shown

more and more interest as they seems to be very powerfull for catalysis study. 

In gaussian09, M06  (M06-2X, M06-L and M11, M11-L) are implemented for exemple. 

So I was wondering if it was plan to find them in CP2K (or already avaible)?

I give you a link that show performance of this functional in the case of Gold reactivity:

http://link.springer.com/article/10.1007/s00214-010-0843-2

 

Thanks

Dr. Maxime Mercy

[Iain Bethune]

Hi Maxime,

A number of Truhlar’s functionals are implemented in the libxc library, which can be compiled-in to CP2K. There are several of the *M06* variety, although you should check carefully which one is which (there are some GGAs and some hybrids also by Truhlar).

To use functionals in libxc, you should use the LIBXC option witin the FORCE_EVAL/DFT/XC/XC_FUNCTIONAL section (see http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/LIBXC.html)

There are also some relevant examples in cp2k/tests/QS/regtest-libxc .

Cheers

- Iain

--

Iain Bethune
Project Manager, EPCC

Email: ibet...@epcc.ed.ac.uk
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