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CPCM-X doesn't like large coordinates

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

Status: Open.

#1220 In grimme-lab/xtb;

· jevandezande opened on Mar 13, 2025

Manual GFNFF neighbor list ignored by EEQ constraints

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

Status: Open.

#1216 In grimme-lab/xtb;

· rasmusslothlundkvist opened on Mar 12, 2025

Question about gfnff_ini.f90 in v6.6.1 and 6.7.1

Status: Open.

#1211 In grimme-lab/xtb;

· venturellac opened on Mar 6, 2025

Segmentation fault for scan / constrained optimization for diatomic molecules

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

Status: Open.

#1203 In grimme-lab/xtb;

· longdragoon opened on Feb 26, 2025

frequencies with isotope mass set

Status: Open.

#1200 In grimme-lab/xtb;

· johnwkeller54 opened on Feb 24, 2025

No fixing for MD runs

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

Status: Open.

#1197 In grimme-lab/xtb;

· foxtran opened on Feb 13, 2025

GFN-FF timing information, optimization for MD

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

supportQuestion regarding this project or underlying methodQuestion regarding this project or underlying method

Status: Open.

#1195 In grimme-lab/xtb;

· venturellac opened on Feb 12, 2025

Printout: total w/o Gsasa/hb

enhancementNew feature or requestNew feature or request

Status: Open.

#1185 In grimme-lab/xtb;

· haneug opened on Feb 6, 2025

Reproducing CI

PipelineGitHub ActionsGitHub Actions

Status: Open.

Task

#1182 In grimme-lab/xtb;

· foxtran opened on Feb 5, 2025

 ·  

v6.7.2

IR intensities may produce stars

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

Status: Open.

#1174 In grimme-lab/xtb;

· foxtran opened on Feb 4, 2025

Number of electrons can be large than number of orbitals (or equal)

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

Status: Open.

#1169 In grimme-lab/xtb;

· foxtran opened on Feb 1, 2025

ddCOSMO Surface Area Incorrect

bugSomething isn't workingSomething isn't working

Status: Open.

#1163 In grimme-lab/xtb;

· lukaswittmann opened on Jan 30, 2025