semi一core is enough, I think. Core correction will make electron density quite hard.
发自我的 iPhone 在 2012-5-1，13:38，akshu hans <[email protected]> 写道： > dear siesta user, > It has been mentioned at several places that the large overlap between core > and valence orbitals can be corrected by > a) semi core states > b) non linear core corrections > Then while generating pseudo for a transition element (gadolinium), if semi > core states have been included, then is it not beneficial to use core > corrections? > Because the pseudo appears to be unaffected by use of core corrections. > Should both semi core states and core corrections be used simultaneously???? > > T >
