short range basis sets
Sandeep Kumar Reddy
kuma... at gmail.com
Sat May 12 12:09:39 CEST 2012
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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