correlation and semicore levels in the pseudopotential

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correlation and semicore levels in the pseudopotential

Postby perez2014 » Tue Mar 10, 2015 2:12 pm

hi

is there anything known about the possible effect that including (or not) semicore electrons as valence electrons in the pseudopotential
of a d-electron element, could have on the accuracy of electron correlation energy for a compound including it?

regards

Manuel
perez2014
 
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