correlation and semicore levels in the pseudopotential

Any other relevant topic not directly about QMC, including DFT, quantum chemistry, etc..
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perez2014
Posts: 4
Joined: Fri Mar 21, 2014 3:25 pm

correlation and semicore levels in the pseudopotential

Post by perez2014 »

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
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