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Analytic Gradients for Complete Active Space Pair-Density Functional Theory

Electronic Structure - Modeling Properties

Publication Details

  • Authors: A. M. Sand, C. E. Hoyer, K. Sharkas, K. M. Kidder, R. Lindh, D. G. Truhlar, and L. Gagliardi
  • Publication Number: 282
  • Year: 2018
  • Journal: J. Chem. Theory Comput.
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Full Citation

A. M. Sand, C. E. Hoyer, K. Sharkas, K. M. Kidder, R. Lindh, D. G. Truhlar, and L. Gagliardi, Analytic Gradients for Complete Active Space Pair-Density Functional Theory, J. Chem. Theory Comput., 2018, 14, 126–138. DOI: 10.1021/acs.jctc.7b00967