Dear all <br> 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.<br>
<br>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 ? <br><br> please suggest few references where i can learn about SR basis set.<br>
<br>Any help in this regard is greatly appreciated.<br><br>Regards,<br>Sandeep<br>