[CP2K-user] [CP2K:11319] LRIGPW basis set

[Dorothea Golze]

Hi Philipp,

the auxiliary basis sets are indeed only available for 2nd row elements and
a few others like bromine or chlorine. We were thinking of an "on-the-fly"
generation of these basis sets, however, that didn't happen yet.
But the generation of these auxiliary basis sets is quite simple. It's not
in the paper, but in my thesis, which you can download here
https://www.zora.uzh.ch/id/eprint/116638/1/20162726.pdf
Look at page 79 "5.2.5 Derivation of auxiliary basis set", paragraph
"Generation by geometric progression". Equations (5.35) and (5.36).

Best regards,
Dorothea

Am Do., 21. Feb. 2019 um 17:34 Uhr schrieb 'Phillip Seeber' via cp2k <
cp... at googlegroups.com>:

> Dear all,
> i would like to use the LRIGPW scheme for optimisation of a cell with a
> non orthorhombic crystal. It is a cobalt complex. From the data directory,
> i can only find LRIGPW basis sets for very few elements and a quick search
> of literature also did not provide anything else. Now
> https://www.cp2k.org/howto:lrigpw states that "Auxiliary basis sets are
> available for the MOLOPT basis sets. All auxiliary basis sets have been
> generated by simple geometric progression without any need for further
> optimization." Is there a reasonably easy way to construct the LRIGPW basis
> sets by myself from the Molopt basis sets? I cannot find anything in the
> manual.
>
> Best wishes
> Phillip
>
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