[CP2K:6283] Re: Availability of MOLOPT basis sets

S Ling lingsa... at gmail.com
Tue Mar 24 11:41:23 UTC 2015


If you read the original paper on MOLOPT basis sets (see
you should have some feeling about the localised basis sets used by CP2K.
To some extent, the "short range" basis set which you are refering here is
still long ranged, because it contains small Gaussian exponent. However,
compared to the "long range" basis set which contain more and even smaller
Gaussian exponents, it is indeed short ranged. So the "short range" and
"long range" are based on comparisons. This is my understanding.

The DZVP-SR basis should be good enough for Ca ions and Ca-O in clay, but
unfortunately, you don't have systematically better basis sets with which
you can check whether your target properties are converged. The basis sets
provided by Matthias are a good starting point for you. These basis sets
can be further improved by optimising some of the contraction coefficients,
which are set to 1.0 or 0.0 currently, but again, the optimisation of basis
sets takes time. I will see whether I can find time to produce TZVP and
maybe TZV2P quality basis sets for you.


On 24 March 2015 at 04:13, Christopher O'Brien <cjobr... at gmail.com>

> S Ling,
> I am very new to CP2K and have dabbled in Quantum Chemistry once a few
> years ago (NWCHEM). Usually I'm a MD/MC person, but when I'm working at the
> electronic structure level, I'm most comfortable with plane waves codes
> (VASP/Quantum Espresso). Consequently, I am a bit nervous about trying to
> generate my own basis set. I don't know enough about how they are
> constructed to feel comfortable performing a reference calculation or
> deciding on contraction coefficients.
> That being said, I hope that someone can enlighten me as to the meaning of
> the 'SR' option. Why should be basis be considered to be diffuse and still
> be called 'short-range'? Why does CP2K not have any non-short range basis
> sets for anything heavier than F? Will the DZVP-SR basis work well for Ca
> ions and Ca-O in clay?
> Thanks for your responses,
> Chris
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