Consistent spin decontamination of broken-symmetry calculations of diradicals
Author:
Affiliation:
1. School of Chemistry, University of Nottingham, Nottingham NG7 2RD, United Kingdom
2. Laboratoire de Chimie et Physique Quantiques, IRSAMC-CNRS-UMR 5626, Université Paul-Sabatier (Toulouse III), 31062 Toulouse Cedex 4, France
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/5.0029201
Reference37 articles.
1. Self‐Consistent Orbitals for Radicals
2. Magnetic exchange in transition metal complexes. 12. Calculation of cluster exchange coupling constants with the X.alpha.-scattered wave method
3. Valence bond description of antiferromagnetic coupling in transition metal dimers
4. MOLECULAR ORBITAL (MO) THEORY FOR MAGNETICALLY INTERACTING ORGANIC COMPOUNDS. AB-INITIO MO CALCULATIONS OF THE EFFECTIVE EXCHANGE INTEGRALS FOR CYCLOPHANE-TYPE CARBENE DIMERS
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