[CP2K:6793] Adding Dispersion

hut... at chem.uzh.ch hut... at chem.uzh.ch
Sat Jul 18 14:12:59 CEST 2015


Hi

see

FORCE_EVAL / DFT / XC / VDW_POTENTIAL

and for DFT-D2 specially

POTENTIAL_TYPE PAIR_POTENTIAL

and a &PAIT_POTENTIAL SECTION

with 

TYPE   DFTD2

Have also a look in the many examples from the regtests
in ../tests/QS/


regards

Juerg
--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Institut für Chemie C                FAX   : ++41 44 635 6838
Universität Zürich                   E-mail: hut... at chem.uzh.ch
Winterthurerstrasse 190
CH-8057 Zürich, Switzerland
---------------------------------------------------------------

-----cp... at googlegroups.com wrote: -----To: cp... at googlegroups.com
From: Mukul Singh 
Sent by: cp... at googlegroups.com
Date: 07/18/2015 08:24AM
Subject: [CP2K:6793] Adding Dispersion

I am new to CP2K and willing to use B3LYP-D2 functional. Can anyone tell me how to add dispersion co-efficient (such as B3LYP-D2) to any functional???????



Thanks in AdvanceMukesh



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