Differences between Basis Sets ?

[Linus.Xing 邢登辉]

What's the difference between DZVP-MOLOPT-SR-GTH and DZVP-MOLOPT-GTH, what does this "SR" mean here ?

Best wishes

[Samuel Andermatt]

SR means short ranged. I think this means the basis set is more localized. This is important for the performance of the linear scaling DFT implementation in CP2K.

[Rolf David]

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)

Rolf