[CP2K-user] [CP2K:18053] Dispersion corrected, Spin-component scaled Double Hybrid (DSD-DFT)

[Paolo Sebastiano Floris]

Hi everyone!

Is this still valid or have there been modifications to the code?
I would also like to use the Double Hybrid DF DSD-PBEP86

Best,
Paolo

Il giorno mercoledì 19 giugno 2013 alle 09:01:02 UTC+2 hut... at pci.uzh.ch ha 
scritto:

> Hi
>
> Double hybrid functionals are available in CP2K. However, there
> are no gradients and the computational time is orders of magnitude
> larger than for GGA functionals.
> Have a look at the test files in "cp2k/tests/QS/regtest-mp2"
> for examples. You should use the RI-MP2 variation of the code.
>
> regards
>
> Juerg Hutter
>
> --------------------------------------------------------------
> Juerg Hutter Phone : ++41 44 635 4491 <+41%2044%20635%2044%2091>
> Physical Chemistry Institute FAX : ++41 44 635 6838 
> <+41%2044%20635%2068%2038>
> University of Zurich E-mail: hut... at pci.uzh.ch
> Winterthurerstrasse 190
> CH-8057 Zurich, Switzerland
> ---------------------------------------------------------------
>
> -----cp... at googlegroups.com wrote: -----
> To: cp... at googlegroups.com
> From: Rasoul Nasiri 
> Sent by: cp... at googlegroups.com
> Date: 06/18/2013 05:41PM
> Subject: [CP2K:4464] Dispersion corrected, Spin-component scaled Double 
> Hybrid (DSD-DFT)
>
> Hello all,
>
> I'm trying to perform an AIMD simulation based on the specific DFT 
> calculations with CP2K.
>
> Can I use a double hybrid functional (PBE and P86) in which dispersion 
> effect
>  and spin-components have been taken into account?   
>
> I'm interest to use PBE exchange, P86 correlation and D3 Grimm dispersion 
> for my MD simulations.
>
> Best wishes
>
> Rasoul
>
>
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