8000 Release PySCF v1.6.5 release · pyscf/pyscf · GitHub
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PySCF v1.6.5 release
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@sunqm sunqm released this 18 Nov 00:18
· 3347 commits to master since this release
v1.6.5
d5af809
  • Added
    • spin_square method for UCCSD
  • Improved
    • Handling ".xc = None" (run DFT without exchage)
  • Fixed
    • Unit conversion bug between eV and wavenumber in TDDFT
    • KGHF orbital gradients
    • Analytical gradients for implicit solvent model in geometry optimization
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