[CP2K:3979] atomic_charge

hut... at pci.uzh.ch hut... at pci.uzh.ch
Wed Aug 22 07:34:33 UTC 2012


have a look at DDAPC (density fitting)




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 Mondal
Molecular Simulations Lab.
Jawaharlal Nehru Centre for Advanced Scientific Research 
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