[CP2K-user] [CP2K:11271] Re: About the Peintinger basis set

[Tiziano Müller]

Dear YG Huang,
Dear Thomas,

the Peintinger basis sets are part of the CP2K distribution package 
since v6.1 (in data/BASIS_pob-TZVP). Also included are MOLOPT-derived 
augmentation basis sets (plus-pob-TZVP).

Best regards,
Tiziano

On 15.02.19 16:38, Thomas Kühne wrote:
> Dear YG Huang,
> 
> please find the updated file attached.
> The Peintinger basis set are denoted
> as pob-DZVP, pob-TZVP etc.
> Please do not forget to cite their paper!
> 
> Best,
> Thomas Kühne
> 
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> 
>> Am 15.02.2019 um 16:10 schrieb Thomas Kühne 
>> <tdku... at mail.uni-paderborn.de <mailto:tdku... at mail.uni-paderborn.de>>:
>>
>> Dear YG Huang,
>>
>> my postdoc will arrange the basis set and sent you
>> and the CP2K repository the updated file during the
>> course of next week.
>>
>> Best regards,
>> Thomas Kühne
>>
>>> Am 15.02.2019 um 12:06 schrieb y huang <yghua... at gmail.com 
>>> <mailto:yghua... at gmail.com>>:
>>>
>>> Dear Prof. Thomas:
>>>
>>> Many thanks for your help!
>>> I found the reference paper about the Peintinger all-enectron basis 
>>> sets.
>>> But I can not find the basis set file in the lib of cp2k.
>>> Could you help to point out how can I get the basis file?
>>>
>>> Best regards,
>>>
>>> YG Huang
>>> ------------------
>>> yghua... at gmail.com <mailto:yghua... at gmail.com>
>>> Department of Chemistry,
>>> Nanjing University,
>>> Jiangsu, China
> 
> ==============================
> Thomas D. Kühne
> Dynamics of Condensed Matter
> Chair of Theoretical Chemistry
> University of Paderborn
> Warburger Str. 100
> D-33098 Paderborn
> Germany
> tdku... at mail.upb.de <mailto:tdku... at mail.upb.de>
> +49/(0)5251/60-5726
> 
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-- 
Tiziano Müller
University of Zurich
Department of Chemistry
Winterthurerstrasse 190
CH-8057 Zürich

Tel: +41 44 63 54234
www.chem.uzh.ch
tiziano... at chem.uzh.ch