[CP2K:2927] SCRF with piriodic condition

Teodoro Laino teodor... at gmail.com
Mon Nov 22 18:18:15 CET 2010


On Nov 20, 2010, at 1:53 AM, Nguyen Ngoc Ha wrote:

> Dear Deverlopers and CP2K Users,
>  
> I would like to know the solvation model (SCRF) implemented in the cvs can be used with periodic system?
no
>  
> Why I disable ATOM_LIST, the results are unchanged?
>  
> And please give me some hints to set RADIUS parameter, I test for different values but I don't know which one is the best.
>  
> I can not find any example to use this function, it seems this function is not frequently updated.
It is very similar to the COSMO implementation (nothing to do with PCM in Gaussian, which is more complicated w.r.t the cavity).

Have a look at:
./QS/regtest-gpw-3/H2O-solv.inp
./QS/regtest-gpw-3/H+solv1.inp

Best-

>  
> Best regards,
> 
> -- 
> Nguyen, Ngoc Ha
> Hanoi National University of Education
> Faculty of Chemistry
> Department of Physical Chemistry
> Tel: Office: 04/38330842
> Home: 04/37891674
> Mobile: 0989133436
> E-mai... at hnue.edu.vn
> 
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