Search results

[FEATURE REQUEST] Decoupling the Pure Python Code with C Code

Status: Open.

#3212 In pyscf/pyscf;

· WangQixuan opened on May 16, 2026

CCSD with spin orbit coupling

Status: Open.

#3210 In pyscf/pyscf;

· mljchen102 opened on May 12, 2026

Need to report a security issue for the project via a private channel

Status: Open.

#3203 In pyscf/pyscf;

· omnigodz opened on May 6, 2026

[UNEXPECTED BEHAVIOR] Inconsistent gradient between molecular and PBC paths (pseudo and ecp)

Status: Open.

#3198 In pyscf/pyscf;

· mattiaperr opened on Apr 28, 2026

[BUG REPORT] UKS Hessian with Density Fitting and Pure DFT Fails Due to Missing rhok0a_Pl_

bug

Status: Open.

#3195 In pyscf/pyscf;

· jevandezande opened on Apr 24, 2026

Indexing convention for Kramer pairs in 4-component DHF

question

Status: Open.

#3180 In pyscf/pyscf;

· brisaramirez31 opened on Mar 31, 2026

[FEATURE REQUEST] How to perform frozen-core NEVPT2 calculations?

Status: Open.

#3177 In pyscf/pyscf;

· yuhanzheng1 opened on Mar 26, 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

need tests

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

question

Status: Open.

#3138 In pyscf/pyscf;

· LuckyLoss opened on Feb 21, 2026

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

feature request

Status: Open.

#3125 In pyscf/pyscf;

· kevinsung opened on Feb 12, 2026