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PySCF v1.7.3 release

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@sunqm sunqm released this 11 Jun 00:06
· 2216 commits to master since this release
v1.7.3
9f85b53
  • Added
    • CcECP basis
    • Spin 1RDM for shci
    • PM localization for charge populations based on Becke partition
  • Improved
    • Compatibility of get_jk methods between mcscf class and scf class
    • CPPE interface
    • Interface between IAO and PM
  • Fixed
    • an CCSD integral bug introduced in 1.7.1
    • Td as its subgroup C2v
    • Fix an error when calculating grad of dft method with "HF" as xc
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