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Add block2 tests/examples #413

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Add block2 tests/examples #413

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@brianz98 brianz98 commented Sep 18, 2024 •
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Description

Add several tests that illustrate some (hopefully standard) workflows for DMRG calculations.

Checklist

  • Naphthalene/STO-3G, DMRGCI(10e,10o), PM split-localized active orbitals, AVAS active space. Energies match Hachmann et al.
  • Naphthalene/cc-pVDZ, DMRGSCF(10e,20o), same setup as above
  • More to come?

@lcyyork lcyyork mentioned this pull request Sep 26, 2024
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