[Wien] about the E (TOP) of O

Yushan Wang wys at UDel.Edu
Fri Oct 24 18:11:31 CEST 2003


Dear uses,
the following is some data of my calculation:

ATOMIC SPHERE DEPENDENT PARAMETERS FOR ATOM  O 1
          OVERALL ENERGY PARAMETER IS    0.3000
          OVERALL BASIS SET ON ATOM IS LAPW
          E( 0)=   -1.0300   E(BOTTOM)=   -2.370   E(TOP)=    0.310
             LAPW
          E( 0)=    0.3000
             LOCAL ORBITAL
          E( 1)=    0.3000
             LAPW
My question: should I change the E(TOP) to be negative?

thanks.




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