Browsing by Author "ea0d236b-eba2-43ac-99b4-c41d42970120"

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    • Orbital energies and nuclear forces in DFT: Interpretation and validation 
      Laplaza, Rubén; Cárdenas Valencia, Carlos; Chaquin, Patrick; Contreras García, Julia; Ayers, Paul W. (Wiley, 2020)
      The bonding and antibonding character of individual molecular orbitals has been previously shown to be related to their orbital energy derivatives with respect to nuclear coordinates, known as dynamical orbital forces. ...