[CP2K-user] [CP2K:11396] Re: About the Peintinger basis set

[Tiziano Müller]

Dear YG Huang,

Am 09.03.19 um 01:47 schrieb yghua... at gmail.com:
> Dear Tiziano Thomas: 
> 
> I have tested the pob-DZVP, pob-TZVP, and pob-TZVPP, with*all electron
> potential* and*PBE XC* functions. They all  work well for a bulk water
> at room temperature. 
> 
> I am not sure whether *the mixture of the  potential, XC and basis-set
> is very reasonable or not*. If there is any problem please help to point
> out. 

Given that the Peintinger basis sets were optimized for solid state
calculations I guess it would be better to use something like the
MOLOPT(-SR) basis sets instead.
There should be a lot of papers available describing bulk water
simulation with CP2K to get an idea on optimal parameters.

> 
> One more question to Tiziano: 
> 
> How to use the MOLOPT-derived augmentation basis sets (plus-pob-TZVP)
> included in the cp2k lib? 
> Is it something like diffuse basis-sets, which can be used combing with
> pob-XZVP?

In recent versions of CP2K (6.1+) you can specify the BASIS_SET
keywordin the &KIND section multiple times and CP2K will combine the
mentioned
basis sets.

Best regards,
Tiziano

> Many thanks for you help!
> 
> Best regards, 
> 
> YG Huang
> 
> 
> 
> 
> 在 2019年2月15日星期五 UTC下午7:41:59，yghu... at gmail.com写道：
> 
>     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
>         <mailto:tdk... 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 <yghu... at gmail.com
>         >>> <mailto:yghu... 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
>         >>> ------------------
>         >>> yghu... at gmail.com <mailto:yghu... 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
>         > tdk... at mail.upb.de <mailto:tdk... 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 <http://www.chem.uzh.ch>
>         tizia... at chem.uzh.ch
> 
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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