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Automatic Differentiation for the Direct Minimization Approach to the Hartree-Fock Method

Naruki Yoshikawa1, Masato Sumita2,3

  • 1Department of Computer Science, University of Toronto, 40 St. George Street, Toronto, Ontario M5S 2E4, Canada.

The Journal of Physical Chemistry. A
|November 8, 2022
PubMed

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