Minnesota Functionals.
max mercy
mxm... at gmail.com
Wed Feb 12 11:44:45 UTC 2014
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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20140212/e1d7000c/attachment.htm>
More information about the CP2K-user
mailing list