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[BUG REPORT] SMD Hessian crashes in examples/solvent/06-smd.py

Status: Open.

#2988 In pyscf/pyscf;

· RaphaelRobidas opened on Oct 4, 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

[FEATURE REQUEST] Calculate nuclear attraction integrals on a grid in a periodic calculation

Status: Open.

#2970 In pyscf/pyscf;

· jmargraf opened on Sep 17, 2025

[BUG REPORT] example mcscf/41-state_average_custom_fci.py fails

Status: Open.

#2969 In pyscf/pyscf;

· jeanwsr opened on Sep 17, 2025

[BUG REPORT] Pyscf sometimes recognizes a diatomic molecule as a "regular" (non-linear) molecule

Status: Open.

#2967 In pyscf/pyscf;

· Yi-Fan-Hou opened on Sep 16, 2025

[FEATURE REQUEST] Triplet excitations in TDDFT get_ab function

Status: Open.

#2962 In pyscf/pyscf;

· wsr1999 opened on Sep 12, 2025

[BUG REPORT] test in examples/pbc/30-overlap_periodic_cell.py failed

Status: Open.

#2961 In pyscf/pyscf;

· lijiachen417 opened on Sep 12, 2025

[BUG REPORT] Gamma point CCSD is slower than molecular CCSD

Status: Open.

#2956 In pyscf/pyscf;

· SUSYUSTC opened on Sep 9, 2025