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Published April 24, 2017 | Version v1.2.3
Software Open

sunqm/pyscf: PySCF v1.2.3 release

Authors/Creators

  • 1. Princeton University
  • 2. brantsandpatents
  • 3. Lawrence Berkeley National Laboratory
  • 4. University of Illinois at Urbana Champaign
  • 5. @google
  • 6. LCPQ
  • 7. University of Illinois at Urbana-Champaign

Description

  • Bugfix
    • PBC 2e integrals for wrap-around k-points
    • CI coefficients in GAMESS WFN format
    • Input parser for Gaussian nuclear model
    • Density fitting outcore module for user input auxiliary basis

Files

sunqm/pyscf-v1.2.3.zip

Files (3.7 MB)

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md5:3f39e4463d47414e3ee1b264e014bae6
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Additional details

Related works

Is supplement to
https://github.com/sunqm/pyscf/tree/v1.2.3 (URL)