PADE xc_function calculate hydrogen bond and weak interaction

杨宇红 yangy... at gmail.com
Mon Jun 9 16:03:54 UTC 2014


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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