Search results

SIGSEGV in Klopman-Ohno Coulomb gradient (klopmanohno.f90) for large systems (>400 atoms) after successful SCF convergence

Status: Open.

#1412 In grimme-lab/xtb;

· baixingle opened on May 26, 2026

Incorrect checksum for Linux build of 6.7.1

unconfirmedThis report has not yet been confirmed by the developersThis report has not yet been confirmed by the developers

Status: Open.

#1411 In grimme-lab/xtb;

· matterhorn103 opened on May 25, 2026

xTB bug with v6.7.1 from Conda

unconfirmedThis report has not yet been confirmed by the developersThis report has not yet been confirmed by the developers

Status: Open.

#1410 In grimme-lab/xtb;

· shoubhikraj opened on May 23, 2026

Infinite entropy for monoatomic systems with implicit solvation

unconfirmedThis report has not yet been confirmed by the developersThis report has not yet been confirmed by the developers

Status: Open.

#1409 In grimme-lab/xtb;

· RaphaelRobidas opened on May 18, 2026

<< Module dock: don't want to "connect" >>

method: aiSSIssues related to the aiSS docking moduleIssues related to the aiSS docking module

subprogramRelated to an xTB subprogram (e.g. thermo, dock or dipro)Related to an xTB subprogram (e.g. thermo, dock or dipro)

Status: Open.

#1407 In grimme-lab/xtb;

· icamps opened on May 15, 2026

Intermittent segfault using --bhess

buildBuild system related issues (OS, compilers, meson)Build system related issues (OS, compilers, meson)

Status: Open.

#1391 In grimme-lab/xtb;

· lmseidler opened on Feb 18, 2026

ifx 2025.3 cannot compile generate_wsc.f90

unconfirmedThis report has not yet been confirmed by the developersThis report has not yet been confirmed by the developers

Status: Open.

#1390 In grimme-lab/xtb;

· chemsh opened on Feb 13, 2026

File descriptor leak in C-API

C-APIConcerns the ISO-C layerConcerns the ISO-C layer

unconfirmedThis report has not yet been confirmed by the developersThis report has not yet been confirmed by the developers

Status: Open.

#1388 In grimme-lab/xtb;

· chemsh opened on Feb 10, 2026

gfn2 failing with 6.7.1 in windows conda

unconfirmedThis report has not yet been confirmed by the developersThis report has not yet been confirmed by the developers

Status: Open.

#1386 In grimme-lab/xtb;

· jouteurestaque opened on Feb 6, 2026

GFN-FF: --grad can produce NaN/exploding gradients for exactly collinear/degenerate linear fragments (CO₂); tiny perturbation removes NaNs

method: GFN-FFRelated to the GFN-FF methodRelated to the GFN-FF method

unconfirmedThis report has not yet been confirmed by the developersThis report has not yet been confirmed by the developers

Status: Open.

#1384 In grimme-lab/xtb;

· flucket opened on Feb 2, 2026

Stars instead of numbers in the geom-opt task in periodic SCF FF (--gnfff) calculation.

method: GFN-FFRelated to the GFN-FF methodRelated to the GFN-FF method

unconfirmedThis report has not yet been confirmed by the developersThis report has not yet been confirmed by the developers

Status: Open.

#1382 In grimme-lab/xtb;

· vvchaban opened on Jan 29, 2026

xtbopt.xyz output broken

buildBuild system related issues (OS, compilers, meson)Build system related issues (OS, compilers, meson)

Status: Open.

#1380 In grimme-lab/xtb;

· lmseidler opened on Jan 26, 2026