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PySCF v2.2.1 release

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@github-actions github-actions released this 01 Apr 22:05
v2.2.1
e2a8572
  • Added
    • Density fitting gradients and hessian for RSH functionals
    • SCS-MP2 and SCS-KMP2
    • Configurations of f-in-core ECPs
    • ao2mo integral transformation for GHF orbitals with scalar ERIs
    • Interface to access basis Set Exchange DB
    • DF-UCISD
    • Moment resolved GF-CCSD
    • MOM (maximum overlap method) for GHF and DHF
  • Improved
    • PBC GDF K-build performance
    • Read cubegen for crystalline systems
  • Fixes
    • Outdated examples
    • Update to libcint 5.3.0 to filter warning messages produced by 5.2.0
    • PBC density fitting CDERIArray object backward compatibility
    • DIIS numerical instability
    • C2v molecule orientation when symmetry is enabled
    • The missed HF exchange in RSH functional wB97
    • Gauge origin of Boys localization
    • Check the root numbers during Davidson diagonalization iterations
    • Removed hard-coded environment variable MKL_NUM_THREADS=1
    • Conflicts in GDF cderi tensor for RSH functionals
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