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

[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. 


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，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 
>> > 
>> > -- 
>> > You received this message because you are subscribed to the Google 
>> > Groups "cp2k" group. 
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>> > Visit this group at https://groups.google.com/group/cp2k. 
>> > For more options, visit 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 
>> tizia... at chem.uzh.ch 
>>
>
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