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Economical quasi-Newton unitary optimization of electronic orbitals

Samuel A Slattery1, Kshitijkumar A Surjuse1, Charles C Peterson2

  • 1Department of Chemistry, Virginia Tech, Blacksburg, VA 24061, USA. efv@vt.edu.

Physical Chemistry Chemical Physics : PCCP
|February 8, 2024
PubMed

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