[CP2K-user] [CP2K:11396] Re: About the Peintinger basis set
yghua... at gmail.com
yghua... at gmail.com
Fri Mar 15 19:54:17 UTC 2019
Dear Tiziano:
Just report some more progress with one more question.
We have tested the force on one ion moving in water with TDDFT.
The results show that the force based on both pob-TZVP and pob-TZVPP are
much more fluctuating than that with pob-TZVP+plus-MOlPLOT.
We think that the later is more reasonable.
The question is how can I get the Molplot optimization basis-sets for
pob-TZVPP? I think we need more tests to make a solid ground for our
application in future.
Many thanks for your help!
YG Huang
在 2019年3月9日星期六 UTC上午6:48:04，Tiziano Müller写道：
>
> Dear YG Huang,
>
> Am 09.03.19 um 01:47 schrieb yghu... at gmail.com <javascript:>:
> > 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
> tizia... at chem.uzh.ch <javascript:>
>
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