ROHF RPA TDDFT Excited Energies Calculation of Sc Failed on Mac using PBE0 and aug-cc-pvdz


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Forum Vet
7:16:55 PM PST - Mon, Nov 27th 2017
RPA NWCHEM6.6 calculation is successful with PBE0 and aug-cc-pvtz which gives
Root 1 a 0.000702294 a.u. 0.0191 eV 
 <S2> =   0.9599

 ...

 Root   2         a              0.000810231 a.u.                0.0220 eV 

 <S2> =   0.9603
... ,
the closest to that of the NIST data.