Published June 13, 2022 | Version v1
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Full Configuration Interaction Excited-State Energies in Large Active Spaces from Subspace Iteration with Repeated Random Sparsification: Active Space Orbitals

Authors/Creators

  • 1. Department of Chemistry, Columbia University
  • 2. Courant Institute of Mathematical Sciences, New York University
  • 3. Center for Computational Quantum Physics, Flatiron Institute
  • 4. Department of Chemistry, Columbia University and Center for Computational Quantum Physics, Flatiron Institute

Description

The orbitals (in Molden format) used to perform FCI-FRI calculations on the oxo-Mn(salen) complex described in our manuscript, Full Configuration Interaction Excited-State Energies in Large Active Spaces from Subspace Iteration with Repeated Random Sparsification, available on arxiv.

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