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<code>td.analyze()</code> fails for ECPs

Status: Open.

#3129 In pyscf/pyscf;

· jevandezande opened on Feb 16, 2026

[FEATURE REQUEST] Add UHF FCI with non-Hermitian Hamiltonian

Status: Open.

#3125 In pyscf/pyscf;

· kevinsung opened on Feb 12, 2026

Bibliography about relativistic implementation

Status: Open.

#3119 In pyscf/pyscf;

· DanielBajac opened on Feb 6, 2026

exxdiv problem of GDF band for hybrid DFT

Status: Open.

#3118 In pyscf/pyscf;

· jeanwsr opened on Feb 5, 2026

[BUG REPORT] PBC space group determination can fail due to arccos of 1+eps/ -1-eps.

Status: Open.

#3113 In pyscf/pyscf;

· Mith13 opened on Feb 3, 2026

[UNEXPECTED BEHAVIOR] Memory errors while generating density-fitted integrals with PBC

Status: Open.

#3111 In pyscf/pyscf;

· gauravharsha opened on Jan 29, 2026

[BUG REPORT] Wrong answer when not specifying basis set for a tagged atom

Status: Open.

#3110 In pyscf/pyscf;

· JiashuLiang opened on Jan 29, 2026

ERI of kpoints in BZ from kpoints in IBZ

Status: Open.

#3107 In pyscf/pyscf;

· NhanTran120897 opened on Jan 27, 2026

[UNEXPECTED BEHAVIOR] Parsing XYZ configuration ignores the number of atoms

Status: Open.

#3103 In pyscf/pyscf;

· erwan-privat opened on Jan 22, 2026

PySCF 2.12 unit tests fail with Python 3.10

Status: Open.

#3102 In pyscf/pyscf;

· awvwgk opened on Jan 22, 2026

[Invitation] Invitation to join PySimHub

Status: Open.

#3100 In pyscf/pyscf;

· petercorke opened on Jan 20, 2026

📚 Daily Automated arXiv Updates for AI4Chem Papers

Status: Open.

#3098 In pyscf/pyscf;

· YuzeHao2023 opened on Jan 18, 2026