can we have pseudopotentials with atomic basis sets

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Hello!

I would like to know if we can add pseudopotentials while using atomic basis sets?

Regards
G

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Hi!

Yes, we do.
We should use ECP and valence basis set in proper combination as described in http://www.nwchem-sw.org/index.php/Release64:AvailableBasisSets#Gaussian_basis_sets_with_E...

It is worth noting that in some bases (LANL2DZ) ECPs have not been defined for light elements (H - Ne) and the all-electron basis used instead.
Also it makes sense in some cases to use pseudo-potential for hydrogen with 0 core electrons.
http://arxiv.org/pdf/0909.5503.pdf

some docs about http://www.nwchem-sw.org/index.php/Release65:ECP

with respect Vladimir
Edited On 9:37:21 PM PDT - Sun, Sep 20th 2015 by Vladimir

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Thank you very much for the comment.


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