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Spin-State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method

Electronic Structure - Modeling Properties

Publication Details

  • Authors: R. Pandharkar, M. R. Hermes, C. J. Cramer, and L. Gagliardi
  • Publication Number: 344
  • Year: 2019
  • Journal: J. Phys. Chem. Lett.

Full Citation

R. Pandharkar, M. R. Hermes, C. J. Cramer, and L. Gagliardi, Spin-State Ordering in Metal-Based Compounds Using the Localized Active Space Self-Consistent Field Method, J. Phys. Chem. Lett., 2019, 10, 5507–5513. DOI: 10.1021/acs.jpclett.9b02077