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

[yghua... at gmail.com]

Dear Thomas and Tiziano: 

Many thanks to both of you! 

Best regards, 

YGH
在 2019年2月15日星期五 UTC下午4:24:06，Tiziano Müller写道：
>
> 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 
> >> <tdk... at mail.uni-paderborn.de <javascript:> <mailto:
> tdk... at mail.uni-paderborn.de <javascript:>>>: 
> >> 
> >> 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 <yghu... at gmail.com 
> <javascript:> 
> >>> <mailto:yghu... at gmail.com <javascript:>>>: 
> >>> 
> >>> 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 
> >>> ------------------ 
> >>> yghu... at gmail.com <javascript:> <mailto:yghu... at gmail.com 
> <javascript:>> 
> >>> 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 
> > tdk... at mail.upb.de <javascript:> <mailto:tdk... at mail.upb.de 
> <javascript:>> 
> > +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 
> tizia... at chem.uzh.ch <javascript:> 
>
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