[CP2K-user] [CP2K:11336] LRIGPW basis set

[Phillip Seeber]

Dear Dorothea,
thank you very much for your help. I've been able to reproduce some basis 
sets and also to construct my own. Perfect!

Best wishes
Phillip

Am Mittwoch, 27. Februar 2019 10:41:14 UTC+1 schrieb Dorothea Golze:
>
> Hi Philipp
>
> equation (5.36) only determines what should be the highest and the lowest 
> exponent.  How many exponents you put in between, i.e., how many sets you 
> have, is (as so often when optimizing localized basis sets) a bit of a 
> trial and error procedure. There is no strict guideline. I basically tested 
> a few auxiliary basis sets with a different number of exponent, i.e. I 
> varied the parameter "m" in Equation (5.36) using some subsets of the 
> GMTKN24 benchmark suite. I then simply compared LRIGPW and GPW. Maybe you 
> can take  some small cobalt clusters to test? 
>
> Best regards,
> Dorothea
>
> Am Mo., 25. Feb. 2019 um 16:23 Uhr schrieb 'Phillip Seeber' via cp2k <
> cp... at googlegroups.com <javascript:>>:
>
>> 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.
>> Phillip
>>
>> 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>:
>>>
>>>> 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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