Issues
- 6
compilation of `xtb` 6.7.1 failing
#1091 opened by boegel - 0
GFN-FF MD run stability problems
#1090 opened by TadKalQM - 6
- 1
- 1
Dock module not working in xtb v6.7.1
#1079 opened by icamps - 2
- 1
- 0
`--cosmo infinity` calculation fails for HS-
#1086 opened by TyBalduf - 0
Some tests fail with gcc13 and higher
#1083 opened by bjoe2k4 - 0
- 0
Docs Error: ALPB Methanol Is Actually Supported
#1082 opened by corinwagen - 2
Conda package of xtb
#1076 opened by jevandezande - 1
Gibbs free energy calculations
#1043 opened by danieleveclani - 0
Add libiomp5md.dll to xtb-6.7.0-Windows-x86_64.zip
#1062 opened by mdtoo - 0
Keywords compatibility XTB & TBLITE
#1013 opened by Viba97 - 1
aiss aggregate - parallel optimizations
#1025 opened by manuelperezesc - 4
aISS docking issue on a biological structure
#1034 opened by UlysseFerier - 2
Meson test failed after installation
#1016 opened by szbalogh - 1
Point Charge Calculation
#1075 opened by Janavi16-hub - 4
Segfault w/ CPCM-X on small molecules
#1049 opened by corinwagen - 0
Density output missing with periodic structure
#1074 opened by nukenadal - 0
- 3
- 0
Add ability to select solvent model to C api
#1065 opened by TyBalduf - 2
- 0
Minimum Hopping xtb 6.7.0
#1063 opened by PJpUnkie - 2
Hessian calculations with GFN-FF fail
#1054 opened by ppinski-hqs - 2
File reads fail with ifx compilation
#1059 opened by TyBalduf - 0
A Warning Appears with Reactor
#1058 opened by Rintontin - 2
hess and ohess don't support diatomic molecules?
#1052 opened by longdragoon - 5
Perplexing Fukui Indices
#1041 opened by corinwagen - 1
Update docs mentioning `xtb-python`
#1055 opened by Andrew-S-Rosen - 1
Hessian calculation with non-equilibrium geometry crashes instead of printing a warning
#1053 opened by ppinski-hqs - 0
Fock contribution Matrices unit in the SCF
#1047 opened by Siyavash-Moradi - 0
CM5 GFN2 charges
#1050 opened by corinwagen - 1
- 1
Biological structure optimization issue
#1032 opened by UlysseFerier - 3
- 1
A question about PTB
#1040 opened by vladislavivanistsev - 2
- 0
Remove or improve fragment printout
#1039 opened by awvwgk - 1
NAMD/ORCA: Could not find QM output file Error
#1031 opened by angeyx - 0
LMO calculation for alkali atoms
#1033 opened by UlysseFerier - 2
- 2
uv-visible spectroscopy with xtb
#1022 opened by may01dz - 1
- 1
xtb optimization failes for gold-copper nanocluster
#1017 opened by OkKakao - 4
--tblite ignores solvation (--alpb & --gbsa)
#1015 opened by TimoSommer - 2
- 3
compilation error on Intel/2020.0.166
#1014 opened by ajithperera