short range basis sets

[Sandeep Kumar Reddy]

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

[hut...@pci.uzh.ch]

Hi

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

regards

Juerg

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Juerg Hutter Phone : ++41 44 635 4491
Physical Chemistry Institute FAX : ++41 44 635 6838
University of Zurich E-mail: hut...@pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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-----cp...@googlegroups.com wrote: -----
To: cp...@googlegroups.com
From: Sandeep Kumar Reddy
Sent by: cp...@googlegroups.com
Date: 05/12/2012 12:09PM
Subject: [CP2K:3821] short range basis sets

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