[CP2K:4464] Dispersion corrected, Spin-component scaled Double Hybrid (DSD-DFT)

hut... at pci.uzh.ch hut... at pci.uzh.ch
Wed Jun 19 09:01:02 CEST 2013


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
Physical Chemistry Institute   FAX   : ++41 44 635 6838
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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