Siesta

PAO.BasisSize for TZP

Asked by rezabma on 2019-06-10

Hi
It is a good idea to include TZP in the code. I know with block format we can change the size, but the TZP in chemistry is largely used. In addition, introducing a keyword for DZP+diffuse.

Thanks
Reza

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Siesta Edit question
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Solved by:
Nick Papior
Solved:
2019-06-12
Last query:
2019-06-12
Last reply:
2019-06-11
Best Nick Papior (nickpapior) said : #1

Actually that is already available in the code. The following sizes are available:

SZ
SZP
DZ
DZP
DZP2 -- two polarization orbitals
TZ
TZP
TZP2
TZP3

We will amend the documentation. Thanks.

rezabma (rezabma) said : #2

Thanks Nick Papior, that solved my question.