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13.4.4 RPACOR-tag

 

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If RPACOR is supplied and non zero, partial core corrections are calculated. The partial core correction can improve the transferability of pseudopotentials significantly, if core and valence electrons overlap[43]. If RPACOR is a positive non zero value the core charge density is truncated at RPARCOR and the corresponding truncated charge density is used for the unscreening procedure. If RPACOR is negative rhfsps searches for the point where the core charge density is -RPACOR times larger as the valence charge density. At this radius the core charge density is truncated.



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Mon Mar 29 10:38:29 MEST 1999