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Overwrite _eri attribute of scf object with 2e integrals with broken spin symmetry

Status: Open.

#2902 In pyscf/pyscf;

· tsevasa opened on Jul 18, 2025

[UNEXPECTED BEHAVIOR] PBC Gamma-point Geometry Optimization

Status: Open.

#2896 In pyscf/pyscf;

· Jackcarzy opened on Jul 14, 2025

[UNEXPECTED BEHAVIOR] PySCF silently accepts incomplete user-defined basis sets

Status: Open.

#2894 In pyscf/pyscf;

· shuhangli98 opened on Jul 12, 2025

[FEATURE REQUEST] Relaxed MP2 and CC density matrices

Status: Open.

#2881 In pyscf/pyscf;

· tberkel opened on Jul 1, 2025

[BUG REPORT] KHF nuclear gradient wrong when exxdiv="ewald"

Status: Open.

#2877 In pyscf/pyscf;

· fishjojo opened on Jul 1, 2025

[FEATURE REQUEST] Analyze not available in DKS TDDFT

Status: Open.

#2876 In pyscf/pyscf;

· kevinmaechtel opened on Jul 1, 2025

[UNEXPECTED BEHAVIOR] In <code>KNumInt.block_loop</code>, <code>blksize</code> is not tested to be an multiple of BLKSIZE

Status: Open.

#2860 In pyscf/pyscf;

· fishjojo opened on Jun 17, 2025

[BUG REPORT] SOSCF fails for complex valued GHF problems.

Status: Open.

#2856 In pyscf/pyscf;

· xubwa opened on Jun 16, 2025

[FEATURE REQUEST] Interest in core-valence separation for TDSCF?

Status: Open.

#2853 In pyscf/pyscf;

· NathanGillispie opened on Jun 13, 2025

[UNEXPECTED BEHAVIOR] Segmentation fault in RKS.kernel() on AmpereOne ARM (PySCF 2.9.0)

Status: Open.

#2837 In pyscf/pyscf;

· DanielWicz opened on Jun 4, 2025

[FEATURE REQUEST] Expose _as_SCIvector function

Status: Open.

#2831 In pyscf/pyscf;

· kevinsung opened on May 29, 2025

[BUG REPORT] GTH PP for 3d metals (update: ETB is problematic)

Status: Open.

#2815 In pyscf/pyscf;

· hongzhouye opened on May 19, 2025