[CP2K:3821] short range basis sets

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


Hi

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

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: 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.

Regards,
Sandeep
  
  -- 
 You received this message because you are subscribed to the Google Groups "cp2k" group.
 To post to this group, send email to cp... at googlegroups.com.
 To unsubscribe from this group, send email to cp2k+uns... at googlegroups.com.
  For more options, visit this group at http://groups.google.com/group/cp2k?hl=en.
   


More information about the CP2K-user mailing list