Search results

[BUG REPORT] Solvent optimisations can get stuck forever on 'Compute gradients from solvents' when memory allocation is high

Status: Open.

#3269 In pyscf/pyscf;

· oliver-s-lee opened on Jun 17, 2026

[BUG REPORT] More memory limit problems in solvent calculations

Status: Open.

#3266 In pyscf/pyscf;

· oliver-s-lee opened on Jun 16, 2026

[FEATURE REQUEST] CABS & DBBSC corrections following by 10.1002/jcc.27325

Status: Open.

#3264 In pyscf/pyscf;

· foxtran opened on Jun 16, 2026

Memory Issue for GCCSD with SOC

feature request

Status: Open.

#3262 In pyscf/pyscf;

· mljchen102 opened on Jun 15, 2026

Enable SOC with FNOCCSD

feature request

Status: Open.

#3261 In pyscf/pyscf;

· mljchen102 opened on Jun 15, 2026

[UNEXPECTED BEHAVIOR] Frequently failing tests in recent github actions

Status: Open.

#3245 In pyscf/pyscf;

· jeanwsr opened on Jun 9, 2026

[BUG REPORT] Error during loading of molden file produced by MultiWFN

Status: Open.

#3233 In pyscf/pyscf;

· Loesi opened on Jun 2, 2026

[BUG REPORT] KSCF.kmesh property getter

bug

Status: Open.

#3227 In pyscf/pyscf;

· LiShuoxue opened on May 29, 2026

win-64 support on conda

Status: Open.

#3220 In pyscf/pyscf;

· jeanwsr opened on May 23, 2026

[UNEXPECTED BEHAVIOR] Is cell.charge the unit cell charge or the supercell charge?

Status: Open.

#3218 In pyscf/pyscf;

· chillenb opened on May 22, 2026

Problems with zquatev (RDHF)

need tests

Status: Open.

#3216 In pyscf/pyscf;

· DanielBajac opened on May 18, 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