Issues

• 6.7.1: GFN2 analytic gradient is not the derivative of the energy for some molecules (non-zero torque); --tblite is correct

  grimme-lab/xtb#1470 · Filter by author scttfrdmn opened on Oct 20, 2026

• Problem when applying constraints with $fix when using oniom method

  unconfirmed
  grimme-lab/xtb#1469 · Filter by author camattelaer opened on Oct 19, 2026

• ptb not working anymore with newest conda built (Jun 10 2026)

  unconfirmed
  grimme-lab/xtb#1422 · Filter by author LaurianeJD opened on Aug 6, 2026
  1

• Incorrect checksum for Linux build of 6.7.1

  unconfirmed
  grimme-lab/xtb#1411 · Filter by author matterhorn103 opened on May 25, 2026

• ifx 2025.3 cannot compile generate_wsc.f90

  unconfirmed
  grimme-lab/xtb#1390 · Filter by author chemsh opened on Feb 13, 2026
  3

• gfn2 failing with 6.7.1 in windows conda

  unconfirmed
  grimme-lab/xtb#1386 · Filter by author jouteurestaque opened on Feb 6, 2026
  2

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

  method: GFN-FFunconfirmed
  grimme-lab/xtb#1384 · Filter by author flucket opened on Feb 2, 2026
  2

  

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

  method: GFN-FFunconfirmed
  grimme-lab/xtb#1382 · Filter by author vvchaban opened on Jan 29, 2026
  1

• Restart information always implicitly used

  unconfirmed
  grimme-lab/xtb#1378 · Filter by author lmseidler opened on Jan 20, 2026
  2

• List of BLAS/LAPACK calls without explicit interfaces

  grimme-lab/xtb#1375 · Filter by author foxtran opened on Dec 19, 2025

• Cancel jobs from previous push

  grimme-lab/xtb#1367 · Filter by author foxtran opened on Nov 27, 2025

• New release to include newer dependencies and works for GCC-14.2

  grimme-lab/xtb#1359 · Filter by author sassy-crick opened on Nov 20, 2025
  6

• Numerical stability of gradients

  unconfirmed
  grimme-lab/xtb#1349 · Filter by author foxtran opened on Nov 7, 2025
  10

• IPEA hydrogen basis overcomplete

  method: xTB
  grimme-lab/xtb#1343 · Filter by author bhourahine opened on Sep 22, 2025
  2

• Define parameters in Path input

  support
  grimme-lab/xtb#1339 · Filter by author johnwkeller54 opened on Sep 4, 2025

• Negative charge density values for rotated PF6-

  easy to fix
  grimme-lab/xtb#1337 · Filter by author FaustoMercierFanAccount opened on Aug 27, 2025
  1

• GCC 13.4 + MacOS fails on CI

  grimme-lab/xtb#1326 · Filter by author foxtran opened on Jul 2, 2025
  1

• C API does not function on Windows

  C-API
  grimme-lab/xtb#1323 · Filter by author philipturner opened on Jul 1, 2025
  3

• Unexpected behavior from C API

  C-APIunconfirmed
  grimme-lab/xtb#1321 · Filter by author philipturner opened on Jun 27, 2025
  2

• Use Accelerate as default backend on Apple silicon

  buildPipelineplatform: MacOS
  Feature

  grimme-lab/xtb#1319 · Filter by author philipturner opened on Jun 25, 2025
  3

• xtb-6.7.1 fails to rebuild

  unconfirmed
  grimme-lab/xtb#1317 · Filter by author sassy-crick opened on Jun 23, 2025
  11

• Single precision computations to improve speed

  grimme-lab/xtb#1315 · Filter by author philipturner opened on Jun 21, 2025
  59

• Request for a Workable Release Source Code

  grimme-lab/xtb#1295 · Filter by author zbaibg opened on May 24, 2025
  2

• Reproducible Docker-based XTB@GPU build and numerical discrepancies vs. CPU version

  unconfirmed
  grimme-lab/xtb#1290 · Filter by author GliderHX opened on May 18, 2025

• xTB inputs for benchmarking

  grimme-lab/xtb#1258 · Filter by author foxtran opened on Apr 9, 2025
  2