Re: About the Peintinger basis set

[Thomas Kühne]

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

[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

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>> Am 15.02.2019 um 16:10 schrieb Thomas Kühne
>> <tdku...@mail.uni-paderborn.de <mailto:tdku...@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...@gmail.com
>>> <mailto:yghua...@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...@gmail.com <mailto:yghua...@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...@mail.upb.de <mailto:tdku...@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...@chem.uzh.ch

[yghua...@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：

[yghua...@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. 

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? 

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，yghua...@gmail.com写道：

[Tiziano Müller]

Dear YG Huang,

Am 09.03.19 um 01:47 schrieb yghua...@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

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> > For more options, visit https://groups.google.com/d/optout

> <https://groups.google.com/d/optout>.

> <https://groups.google.com/group/cp2k>.

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> <https://groups.google.com/d/optout>.

>
> --
> 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>
> tiziano...@chem.uzh.ch

[yghua...@gmail.com]

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：