Dear Glen, a possible valid input which compares LPBE0AC with PBE0AC for Neon is given here: gexpec,qmrr gprint,orbitals geometry={nosym; ne} basis=avqz {ks,lhf,pbec,pbex dftfact,0.25,1.0,0.75 asymp,0.2 start,atdens} {ks,pbe0 asymp,0.2 start,atdens} Best wishes, Andreas