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Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems?

Electronic Structure - Methods

Publication Details

  • Authors: H. Q. Pham, V. Bernales, and L. Gagliardi
  • Publication Number: 293
  • Year: 2018
  • Journal: J. Chem. Theory Comput.
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Full Citation

H. Q. Pham, V. Bernales, and L. Gagliardi, Can Density Matrix Embedding Theory with the Complete Activate Space Self-Consistent Field Solver Describe Single and Double Bond Breaking in Molecular Systems?, J. Chem. Theory Comput., 2018, 14, 1960–1968. DOI: 10.1021/acs.jctc.7b01248