MOLOPT basis set for argon and nitrogen
dcya... at hotmail.com
Sat Nov 12 11:04:57 CET 2016
I started preparing a MD simulation of a N2-Ar mixture and
I intend to use the PBE functional (+D3 dispersion correction)
together with the DZVP-MOLOPT-GTH-q5 basis set for nitrogen.
I've noticed that for Argon the only possibility available is to use a
DZVP-MOLOPT-SR-GTH-q8 basis set instead of DZVP-MOLOPT-GTH-q8.
Do you think that such a thing would be consistent in my calculation
(using these 2 different type basis sets (SR and non-SR) for N and Ar)?
Any response would be highly appreciated.
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