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| 6:15:06 PM PDT - Sun, Sep 20th 2015 |
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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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| 10:32:03 PM PDT - Sun, Sep 20th 2015 |
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Hi!
Yes, we do.
We should use ECP and valence basis set in proper combination as described in http://nwchemgit.github.io/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://nwchemgit.github.io/index.php/Release65:ECP
with respect Vladimir
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| 8:11:20 AM PDT - Mon, Sep 21st 2015 |
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| Thank you very much for the comment.
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