On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants

HIGHLIGHTS

• who: M. Natalia C. Zarycz and colleagues from the DepartmentUniversity of Argentina have published the research: On the truncation of the number of excited states in density functional theory sum-over-states calculations of indirect spin spin coupling constants, in the Journal: (JOURNAL) of 22/Dec/2015
• what: The authors investigate whether it is possible to find a functional form, which allows extrapolation to the full value of the coupling constants based on the results for a smaller number of excited_states. All the SSCCs, which were obtained in this study directly from Equation or equivalently . . .
  

   

  

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