Hi List,
One species gives me positive values for HOMO energies when I use basis
larger than DZ or DZP...
But same species when calculated at B3LYP /6-311G* comes out with
 stabler HOMO energies (i.e negative).
(Occupations are correct aufbau otherwise. Trying with NOSYM instead of
C(S) gave the sinilar orbital energy)
Is my ADF calculations giving rise to some artifacts and is there any
way to avoid this?

-- 
Your's truly
Masroor Ahmad
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