From NWChem
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| 11:40:43 AM PDT - Wed, Sep 5th 2012 |
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Hi,
Does anyone know if there is a way of finding the core energy of an atom (when using pseudopotentials) as the VASP code does?
Chloe
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Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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| 2:22:47 PM PDT - Wed, Sep 5th 2012 |
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For the planewave module or for Gaussian basis sets with Stuttgart or other ECPs? I don't think there is such thing defined for ECPs.
Bert
Quote:Chloe Sep 5th 6:40 pmHi,
Does anyone know if there is a way of finding the core energy of an atom (when using pseudopotentials) as the VASP code does?
Chloe |
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| 6:31:02 AM PDT - Thu, Sep 6th 2012 |
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Thanks, it was for gaussians with ECPs.
Chloe
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Niri Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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| 9:03:46 PM PDT - Thu, Sep 6th 2012 |
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Hi Chloe,
This isn't defined for Gaussian ECPs. The core energy you are referring to with VASP is the core reconstruction within the PAW formalism. Gaussian ECPs are constructed differently. The advantage you have with Gaussian basis sets is that you can explicitly do an all-electron calculations albeit with a higher cost. You also have to be specific on what you define as a core. Gaussian ECPs typically include more electrons in the valence space (outer valence and semi-core states). This is not typically done in plane wave based pseudopotentials.
Best regards,
-Niri
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