Published in
Royal Society of Chemistry, Physical Chemistry Chemical Physics, 20(24), p. 12158-12166, 2022
DOI: 10.1039/d1cp05713h
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Core-electron contributions to the molecular magnetic response
Journal article published in 2022 by
Mesías Orozco-Ic 
,
Nickolas D. Charistos ,
Alvaro Muñoz-Castro ,
Rafael Islas,
Dage Sundholm ,
Gabriel Merino
,
Nickolas D. Charistos ,
Alvaro Muñoz-Castro ,
Rafael Islas,
Dage Sundholm ,
Gabriel Merino
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Abstract
Dissecting the magnetic shielding tensor using natural localized molecular orbitals leads to an anomalous contribution from the core electrons. We solve this problem by computing the core- and σ-contributions to the magnetic response by removing the valence electrons (RVE).