[CP2K-user] confusion of pdos calculated results

Jinggang Lan ljg19... at gmail.com
Wed Aug 7 16:31:54 UTC 2019


No.
In principle, the larger the better. To ensure this, you can compare with 
larger basis set e.g. TZVP or even larger
DZVP works for the most of the cases.
SZV will fail for many cases.

On Wednesday, 7 August 2019 03:32:17 UTC+2, Fan Tian wrote:
>
> Thanks for the reply. Does it mean different basis sets should be employed 
> for different elements?  Such as using m-SZV  to describ the H, C elements 
> (the elements in the first row of the periodic table) and m-dzvp for the 
> others? 
>
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