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[BUG REPORT] Option to use original symmetry axes in mol not working

Status: Open.

#3166 In pyscf/pyscf;

· BelugaHaechi opened on Mar 17, 2026

[BUG REPORT] Point charges with ghost atoms in PySCF

Status: Open.

#3155 In pyscf/pyscf;

· NastaMauger opened on Mar 9, 2026

Limited numerical precision removing rotational invariance in GHF

Status: Open.

#3146 In pyscf/pyscf;

· NathanGillispie opened on Feb 24, 2026

[UNEXPECTED BEHAVIOR] Density fitted TDA is extremely slow

Status: Open.

#3144 In pyscf/pyscf;

· oliver-s-lee opened on Feb 23, 2026

[FEATURE REQUEST] Missing features in multigrid integrator

Status: Open.

#3142 In pyscf/pyscf;

· sunqm opened on Feb 22, 2026

How to supply custom MO-basis ERIs and Fock to pyscf.pbc.cc.KGCCSD

Status: Open.

#3138 In pyscf/pyscf;

· LuckyLoss opened on Feb 21, 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