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Published 20 hours ago • verified publisher icon mretegan

Wrong parameters for the 4f elements

Open mretegan opened this issue 4 years ago • 0 comments

The truncated output from Cowan's RCN for Eu 4f7 electronic configuration:

   ETOT= -21658.42787 -21658.42787         -21663.30022 -21663.30022 -21663.10600 -21663.10600 -21663.10600


       4f7              5 -21663.1060 0   12.9967 1    8.1069 1    5.8191 1    0.1604 2



0    T(RUN)=     0.00,     T(JOB)=     0.00 SECONDS

Currently in Crispy: F2(4f,4f) = 8.721 compared to 12.9967 from above. The 5f elements are not affected.

mretegan avatar Jun 15 '20 09:06 mretegan