[CP2K:5377] PADE xc_function calculate hydrogen bond and weak interaction

[hut... at chem.uzh.ch]

Hi

the BLYP functional might need a higher cutoff, but most other
GGA functionals should work fine with lower cutoffs. I don't know
what you consider converged but you can check in any of the
hundreds of water papers for setups. 
If you concentrate on CP2K water papers you will also find that
some people work with a density/gradient smoothing. 

LDA (PADE) gives very bad results for water, don't use it.

regards

Juerg Hutter 
--------------------------------------------------------------
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: 杨宇红 
Sent by: cp... at googlegroups.com
Date: 06/09/2014 06:04PM
Subject: [CP2K:5377] PADE xc_function calculate hydrogen bond and weak interaction

Dear CP2K users,

I want to study a pbc box of 32 water moleculars. When I use blyp xc_function, I find the value of cutoff can't converge untill 2000. So, I test another xc_functions and find only PADE xc_function can converge the value of cutoff quickly (at 300). I also find that the benchmarks( regarding water) also use the PADE xc_function. The only two problems are that: 
1.dftd3 can not support PADE function. I want to ask if PADE can calculate accurately the hydrogen bond and weak interaction between water moleculars?
2.Are there any published papers regarding water system using PADE?

Thanks in advance

Yang Yanwen.  
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