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[BUG REPORT] PySCF test failures on Fedora rawhide

Status: Open.

#3021 In pyscf/pyscf;

· susilehtola opened on Oct 22, 2025

3rd PySCF Conference

Status: Open.

#3018 In pyscf/pyscf;

· sunqm opened on Oct 21, 2025

[BUG REPORT] Horrible accuracy of default guess with Pople basis

Status: Open.

#3015 In pyscf/pyscf;

· susilehtola opened on Oct 21, 2025

[UNEXPECTED BEHAVIOR] Different energies when using PySCF alias vs LibXC name for XC functional with diffuse functions

Status: Open.

#3013 In pyscf/pyscf;

· moolawooda opened on Oct 20, 2025

[UNEXPECTED BEHAVIOR] CPU cores underused

Status: Open.

#3008 In pyscf/pyscf;

· RaphaelRobidas opened on Oct 18, 2025

Linear Dependency in Overlap Matrix

Status: Open.

#3005 In pyscf/pyscf;

· qstaelens opened on Oct 16, 2025

[UNEXPECTED BEHAVIOR] Missing roots (satellite states) in IP-EOM-CCSD calculations

Status: Open.

#2994 In pyscf/pyscf;

· EvGeGr opened on Oct 10, 2025

[BUG REPORT] error in PBC GDF at large system

Status: Open.

#2982 In pyscf/pyscf;

· rudin-jiang opened on Sep 27, 2025

[BUG REPORT] PBC DFT multigrid2 miss pp part when using get_veff directly

Status: Open.

#2980 In pyscf/pyscf;

· Warlocat opened on Sep 27, 2025

[UNEXPECTED BEHAVIOR] out of memory: code keep hold onto memory

Status: Open.

#2976 In pyscf/pyscf;

· marwafar opened on Sep 21, 2025

[UNEXPECTED BEHAVIOR] Large memory cost in generating 3c2e integral

Status: Open.

#2973 In pyscf/pyscf;

· RHSong opened on Sep 19, 2025

[UNEXPECTED BEHAVIOR] Customized ECP parameter broadcast to all elements

Status: Open.

#2971 In pyscf/pyscf;

· henryw7 opened on Sep 18, 2025