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[BUG REPORT] Integer overflow in PBC DFT calculation with mixed density fitting

Status: Open.

#3346 In pyscf/pyscf;

· lhan67 opened on Jul 23, 2026

[BUG REPORT] Shape of MOs from GHF stability analysis

Status: Open.

#3344 In pyscf/pyscf;

· januseriksen opened on Jul 22, 2026

[BUG REPORT] UnboundLocalError edge case in KUHF (nelecb = 0)

Status: Open.

#3342 In pyscf/pyscf;

· MatthewRHermes opened on Jul 20, 2026

[BUG REPORT] Analytic meta-GGA Hessian overestimates heavy-atom force constants (M06-2X C-Br stretch off by +220 cm^-1, OCBr2 modes off by up to +674 cm^-1)

enhancement

Status: Open.

#3339 In pyscf/pyscf;

· MaroGol opened on Jul 18, 2026

[FEATURE REQUEST] Can I use CASPT2 in pyscf?

Status: Open.

#3338 In pyscf/pyscf;

· yuhanzheng1 opened on Jul 18, 2026

KROHF/KUHF: cell.spin not scaled by number of k-points in electron-count consistency check

documentation

Status: Open.

#3321 In pyscf/pyscf;

· YashChintala1 opened on Jul 14, 2026

[UNEXPECTED BEHAVIOR] Thread-count-dependent outcomes in selected flaky tests

Status: Open.

#3312 In pyscf/pyscf;

· psiQAQ opened on Jul 12, 2026

[FEATURE REQUEST] Split out the ECP integral code as a standalone library

feature request

Status: Open.

#3307 In pyscf/pyscf;

· susilehtola opened on Jul 11, 2026

UCCSD(T) analytic gradients disagree with finite differences (up to 4e-4 Ha/Bohr; module has no tests)

bug

Status: Open.

#3305 In pyscf/pyscf;

· peggjt opened on Jul 10, 2026

[BUG REPORT] CPHF solutions silently terminates

bug

Status: Open.

#3304 In pyscf/pyscf;

· tkjkvantify opened on Jul 10, 2026

[BUG REPORT] Inconsistent freezing of linearly dependent orbitals in KMP2

bug

Status: Open.

#3298 In pyscf/pyscf;

· afarahva opened on Jul 7, 2026

[BUG REPORT] aug-cc-pV5Z is not supported

Status: Open.

#3291 In pyscf/pyscf;

· tkjkvantify opened on Jul 1, 2026