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Define parameters in Path input

Status: Open.

#1339 In grimme-lab/xtb;

· johnwkeller54 opened on Sep 4, 2025

Segmentation fault when runing geometry optimisation with the binary release on linux

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

Status: Open.

#1338 In grimme-lab/xtb;

· fabboyrie opened on Aug 27, 2025

Negative charge density values for rotated PF6-

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

Status: Open.

#1337 In grimme-lab/xtb;

· FaustoMercierFanAccount opened on Aug 27, 2025

Struggling to optimize some large aromatic molecules

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

Status: Open.

#1336 In grimme-lab/xtb;

· bismuthadams1 opened on Aug 22, 2025

<< HOMO/LUMO occupancies >>

Status: Open.

#1335 In grimme-lab/xtb;

· icamps opened on Aug 20, 2025

xTB DIPRO - orbital overlap units

Status: Open.

#1334 In grimme-lab/xtb;

· ricalessandri opened on Aug 6, 2025

xtb thermo --turbomole

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

Status: Open.

#1333 In grimme-lab/xtb;

· debruinb opened on Aug 6, 2025

"Missing comma between descriptors" Fortran error in conda xtb

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

Status: Open.

#1332 In grimme-lab/xtb;

· MAGaoFer opened on Aug 5, 2025

Compilation error from source with modules (AMBER24 compatibility)

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

Status: Open.

#1329 In grimme-lab/xtb;

· camattelaer opened on Jul 21, 2025

How to Get Shake Lagrangian Multipliers for Constrained MD ?

Status: Open.

#1328 In grimme-lab/xtb;

· LiuGaoyong opened on Jul 20, 2025

GCC 13.4 + MacOS fails on CI

Status: Open.

#1326 In grimme-lab/xtb;

· foxtran opened on Jul 2, 2025

C API does not function on Windows

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

Status: Open.

#1323 In grimme-lab/xtb;

· philipturner opened on Jul 1, 2025