[CP2K:10418] Re: What basis set for GAPW calculations?

[Dawid das]

Hi Matt,

Thank you for clarifying that, I appreciate that.

Best wishes,
Dawid

2018-06-12 11:00 GMT+02:00 Matt W <mattwa... at gmail.com>:

> Hi Dawid,
>
> neither is 'more suitable', they are just different 'model chemistries' in
> the Gaussian terminology.
>
> If you use GAPW/6-31G*/ALL the results should be essentially those you
> would get from a standard QC package - thousands of references on the the
> accuracy of the method.
>
> If you use GAPW/DZVP/GTH then you should get the same results as using the
> GPW method, but some terms are calculated differently. You can use a lower
> cutoff, but there may be an overhead from the atom centred calculations...
>
> MAtt
>
>
> On Sunday, June 10, 2018 at 10:11:18 AM UTC+1, Dawid das wrote:
>>
>> Dear All,
>>
>> So, what is more suitable for GAPW? Using 6-31G* and potential ALL or
>> DZVP-GTH (or other basis set
>> from this family) and GTH-BLYP-q potential?
>>
>> Best wishes,
>> Dawid Grabarek
>>
>>
>> W dniu niedziela, 10 czerwca 2018 09:54:58 UTC+2 użytkownik Dawid das
>> napisał:
>>>
>>> Dear Marcella,
>>>
>>> Thank you for your answer.
>>>
>>> Best wishes,
>>> Dawid Grabarek
>>>
>>> W dniu niedziela, 10 czerwca 2018 09:51:08 UTC+2 użytkownik Marcella
>>> Iannuzzi napisał:
>>>>
>>>> Dear Dawid
>>>>
>>>> with GAPW you can use all electron basis sets together with potential
>>>> ALL
>>>> Regards
>>>> Marcella
>>>>
>>>>
>>>> On Sunday, June 10, 2018 at 9:15:46 AM UTC+2, Dawid das wrote:
>>>>>
>>>>> Dear CP2K Users,
>>>>>
>>>>> As in the topic my question is what basis sets can I use for BLYP/GAPW
>>>>> calculations? Since this is augmented
>>>>> GPW approach, can I use only "allelectron"  basis sets that I can find
>>>>> in *BASIS_SET* files?
>>>>>
>>>>> Best wishes,
>>>>> Dawid Grabarek
>>>>>
>>>> --
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