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Assessing the Calculation of Exchange Coupling Constants and Spin Crossover Gaps Using the Approximate Projection

Xianghai Sheng1, Lee M Thompson1,2, Hrant P Hratchian1

  • 1Department of Chemistry and Chemical Biology & Center for Chemical Computation and Theory , University of California , Merced , California 95343 , United States.

Journal of Chemical Theory and Computation
|November 20, 2019
PubMed

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