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

Phillip Seeber phillip... at googlemail.com
Mon Feb 25 14:23:50 UTC 2019

Dear Dorothea,
thank you very much for your answer and the link. There is something i 
don't get: from looking at the basis set definitions in appendix B.2 or the 
CP2K distribution, i can't figure out how the number of exponent sets of 
the LRI basis set (*i* equation 5.35 i think?) relates to the original 
basis set. So for example C DZVP-MOLOPT-GTH has 7 exponents and 5 sets of 
contraction coefficients. C LRI-DZVP-MOLOPT-GTH-* has 15 sets of exponents. 
B DZVP-MOLOPT-SR-GTH has 4 exponents and 5 sets of contraction 
coefficients, but B LRI-DZVP-MOLOPT-SR-GTH has 10 sets of exponents. How i 
the number of sets in the LRI basis set determined?

I hope this is not a stupid question and thank you in advance.

Am Montag, 25. Februar 2019 12:29:21 UTC+1 schrieb 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 <javascript:>>:
>> 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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