Differences between Basis Sets ?

Rolf David rolf.d... at gmail.com
Mon Mar 23 08:59:33 UTC 2015

Hi Linus,

SR means shorter range.

As discussed in the basis_molopt file :

# In addition to the basis sets discussed in the paper above, we have 
generated with the same procedure
# variants of these basis sets using less and thus less diffuse primitives 
(based on the atomic code being with 1mHt of the basis set limit) 
# These are the  SZV-MOLOPT-SR-GTH and DZVP-MOLOPT-SR-GTH (Shorter Range) 
basis sets for most of the periodic table 
# These basis sets reduce the cost for medium size condensed phase systems, 
while most properties are only slighly affected. 
# Most affected is BSSE, which increases to 0.32, 0.16, 0.31, 0.24 from 
0.23, 0.11, 0.41, 0.20 kcal/mol (DZVP-MOLOPT-SR-GTH vs. DZVP-MOLOPT-GTH), 
# while for a box with 64 molecules timings are 25 and 111 s respectively.

I tried them for some systems (condensed), and the speedup is very good and 
the accuracy is still the same (for my systems)

On Monday, March 23, 2015 at 6:42:54 AM UTC+1, Linus.Xing 邢登辉 wrote:
> What's the difference between DZVP-MOLOPT-SR-GTH and DZVP-MOLOPT-GTH, what 
> does this "SR" mean here ?
> Best wishes
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