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PySCF v2.6.0 release

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@github-actions github-actions released this 01 Jun 22:07
cdadc11
  • Added
    • SMD and PCM solvent model
    • Nuclear Hessian for SMD and PCM solvent models
  • Improved
    • DFT-D3 and DFT-D4 interfaces. Supporting assigning the acronym such as
      WB97M-D3BJ, WB97M-D4 to the xc attribute.
    • Optimized density fitting performance.
    • Memory usage for RPA.
    • FCI coefficients transformation for more than 64 orbitals.
    • Multi-grid DFT performance greatly optimized.
  • Fixes
    • CASCI/CASSCF calculations when mixing C1 symmetry and symmetry=False .
    • "atom" initial guess for ECP with super-heavy atoms.
    • Complex conjugation issues in single k-point JK-build in PBC DF.
    • CCSD(T) for complex orbitals.
    • Dipole moment in SFX2C.
    • High-order XC derivatives.
    • Integer overflow in FCI large address.
    • Multi-collinear XC higher order derivatives.
    • Smearing with predefined chemical potential.
    • Fix frozen attribute for MP2 density matrices.
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