[CP2K:3821] short range basis sets

hut... at pci.uzh.ch hut... at pci.uzh.ch
Sat May 12 16:07:00 CEST 2012


for a liquid the SR basis sets should work fine.
However, it is always a good idea to make tests.



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: Sandeep Kumar Reddy 
Sent by: cp... at googlegroups.com
Date: 05/12/2012 12:09PM
Subject: [CP2K:3821] short range basis sets

Dear all 
           I would like to run molecular dynamics of a  liquid system where i am more interested in the structure than  energetics. This system contains 825 atoms. When i run the system using  DZVP-MOLOPT-GTH basis set, it takes long time for single step. Keeping  in mind the resources we have, this calculation will run for  months  to  obtain at least 10 ps.
Since i am more interested in structure, can i use short range basis  sets (DZVP-MOLOPT-SR-GTH) in-place of above ? Will this introduce any  errors in structure determination ? 

 please suggest few references where i can learn about SR basis set.
Any help in this regard is greatly appreciated.

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