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PySCF v1.6.4 release
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@sunqm sunqm released this 16 Sep 02:59
· 3171 commits to master since this release
v1.6.4
aededee
  • Added
    • aug-cc-pwCV*Z basis
  • Improved
    • Memory footprint of FCI module
    • Mole.spin initialization. A guess can be made for spin multiplicity based on
      neutral system.
  • Fixed
    • PBC SCF orbital canonicalization
    • Missed complex conjugation in HF/KS modules
    • SHCI runtime directory
    • Normalization issue for Cartesian basis in Molden output
    • cc-pwCV5Z basis
Assets 2