Initial maximum overlap method embedded with extremely localized molecular orbitals for core-ionized states of large systems

HIGHLIGHTS

• who: Giovanni Macetti and Alessandro Genoni from the Universitu00e9 de Lorraine and CNRS, Laboratoire de Physique et Chimie Thu00e9oriques (LPCT), UMR CNRS, Boulevard Arago, Metz, France have published the research: Initial Maximum Overlap Method Embedded with Extremely Localized Molecular Orbitals for Core-Ionized States of Large Systems, in the Journal: Molecules 2023, 28, 136. of 29/Nov/2022
• what: The authors propose to apply the recently developed IMOM/ELMO embedding to the determination of core-ionized states. Following these examples, in the present work, the authors will show that coreionized states and core-ionization energies . . .
  

   

  

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