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[FEATURE REQUEST] Adjust the linear dependency threshold for PBC density fitting

Status: Open.

#3096 In pyscf/pyscf;

· sunqm opened on Jan 16, 2026

[FEATURE REQUEST] Combine two-pass RSH exchange into a single integral kernel

Status: Open.

#3095 In pyscf/pyscf;

· sunqm opened on Jan 16, 2026

[FEATURE REQUEST] Revise SCF optimizer for PBC and smearing

Status: Open.

#3094 In pyscf/pyscf;

· sunqm opened on Jan 16, 2026

[FEATURE REQUEST] Orbital linear dependency for PBC

Status: Open.

#3093 In pyscf/pyscf;

· sunqm opened on Jan 16, 2026

[FEATURE REQUEST] Port PBC integral code from gpu4pyscf back to pyscf

Status: Open.

#3092 In pyscf/pyscf;

· sunqm opened on Jan 16, 2026

<code>pyscf.fci.selected_ci.contract_2e</code> raises divide-by-zero warning for SCI with zero beta electrons

Status: Open.

#3091 In pyscf/pyscf;

· Abduhu opened on Jan 15, 2026

Problem with CASSCF optimization in QMMM.

Status: Open.

#3088 In pyscf/pyscf;

· AndreyShtyrov opened on Jan 13, 2026

[BUG REPORT] pyscf.lib.einsum not working with numpy 2.4

Status: Open.

#3083 In pyscf/pyscf;

· fishjojo opened on Dec 31, 2025

[BUG REPORT] Error in UCCSD with python 3.11, 3.12, 3.13 (Conda)

Status: Open.

#3079 In pyscf/pyscf;

· Ydrnan opened on Dec 24, 2025

NMR shielding calculation fails with ValueError in CPHF solver (reshape error)

Status: Open.

#3077 In pyscf/pyscf;

· ChadResynant opened on Dec 18, 2025

[UNEXPECTED BEHAVIOR] Different energies from the same X2C-GHF calculation on Ln atoms

Status: Open.

#3072 In pyscf/pyscf;

· jwmaxwell11 opened on Dec 16, 2025

[UNEXPECTED BEHAVIOR] fail to use msym for D3h molecule

Status: Open.

#3069 In pyscf/pyscf;

· jeanwsr opened on Dec 13, 2025