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


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Forum Regular
3:41:03 PM PST - Mon, Nov 27th 2017
Hi, Did you use the same exchange-correlation functional in the GAMESS and Dalton calculations as you did for the NWChem one ?

Best,
-Niri Govind

niri.govind@pnnl.gov