[CP2K:3979] atomic_charge

[hut... at pci.uzh.ch]

Hi

have a look at DDAPC (density fitting)

 http://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/DENSITY_FITTING.html

regards

Juerg

--------------------------------------------------------------
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: anirban mondal 
Sent by: cp... at googlegroups.com
Date: 08/21/2012 06:56PM
Subject: [CP2K:3979] atomic_charge


 Dear all,
              recently i had gone through a paper where they have calculated
 atomic charges (for ionic liquids) using the *Blochl *approach and they
 
mentioned that it is implemented in the cp2k package. But unfortunately i
 am not getting any specific keyword for that calculation. Do you know is
 there any keyword for that? If it is there please reply.
 
 best wishes,
 anirban
 


-- 
Anirban Mondal
   
Molecular Simulations Lab.
Jawaharlal Nehru Centre for Advanced Scientific Research 
Bangalore-560064
India
  
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