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ALPB and ddCOSMO not rotationally invariant
bug
Something isn't working
#1119
opened Oct 23, 2024 by
alanchienSDGR
Periodic boundary conditions not working for water dynamics
unconfirmed
This report has not yet been confirmed by the developers
#1118
opened Oct 22, 2024 by
FranklinHu1
Invalid free
when running cpcmx on methane, only for certain solvents
unconfirmed
#1115
opened Oct 9, 2024 by
TyBalduf
GFN-FF does not compute the electrostatic potential
unconfirmed
This report has not yet been confirmed by the developers
#1114
opened Oct 5, 2024 by
selimsami
Parallel hessian calculation with gfnff fails
unconfirmed
This report has not yet been confirmed by the developers
#1111
opened Oct 1, 2024 by
rasmusslothlundkvist
Difference in geometry (and energy) when using the bash Something isn't working
export XTBPATH
option.
bug
#1110
opened Oct 1, 2024 by
jonathan-schoeps
xTB + GCC 14.1: multiple test fails
unconfirmed
This report has not yet been confirmed by the developers
#1109
opened Sep 27, 2024 by
foxtran
Automatic UHF calculation for odd number of electrons
bug
Something isn't working
easy to fix
This issue has a low difficulty and little entry-barrier, great to get started with this project
#1107
opened Sep 20, 2024 by
gasevic
Unnecessary buildrequires
bug
Something isn't working
build
Build system related issues (OS, compilers, meson)
#1101
opened Sep 17, 2024 by
susilehtola
XTB vertical electron affinity
unconfirmed
This report has not yet been confirmed by the developers
#1095
opened Sep 10, 2024 by
HeheHahaHoHoHo
compilation of Build system related issues (OS, compilers, meson)
xtb
6.7.1 failing
build
#1091
opened Aug 22, 2024 by
boegel
GFN-FF MD run stability problems
support
Question regarding this project or underlying method
unconfirmed
This report has not yet been confirmed by the developers
#1090
opened Aug 22, 2024 by
TadKalQM
--cosmo infinity
calculation fails for HS-
unconfirmed
#1086
opened Aug 12, 2024 by
TyBalduf
Docs Error: ALPB Methanol Is Actually Supported
documentation
Improvements or additions to documentation
unconfirmed
This report has not yet been confirmed by the developers
#1082
opened Aug 8, 2024 by
corinwagen
Conda package of xtb
build
Build system related issues (OS, compilers, meson)
#1076
opened Aug 5, 2024 by
jevandezande
Point Charge Calculation
help wanted
Extra attention is needed
#1075
opened Aug 3, 2024 by
Janavi16-hub
Density output missing with periodic structure
unconfirmed
This report has not yet been confirmed by the developers
#1074
opened Aug 2, 2024 by
nukenadal
Where to read final total energy for xTB/CPCM-X calculation
bug
Something isn't working
#1070
opened Jul 29, 2024 by
mgarciarts
Minimum Hopping does not work in xtb 6.7.0 and 6.7.1
unconfirmed
This report has not yet been confirmed by the developers
#1063
opened Jul 9, 2024 by
PJpUnkie
Add libiomp5md.dll to xtb-6.7.0-Windows-x86_64.zip
build
Build system related issues (OS, compilers, meson)
platform: Windows
Related to using this project on Windows
#1062
opened Jul 4, 2024 by
mdtoo
A Warning Appears with Reactor
unconfirmed
This report has not yet been confirmed by the developers
#1058
opened Jun 22, 2024 by
Rintontin
hess and ohess don't support diatomic molecules?
bug
Something isn't working
#1052
opened Jun 16, 2024 by
longdragoon
CM5 GFN2 charges
enhancement
New feature or request
method: xTB
Related to the xTB Hamiltonian and its parametrisations
#1050
opened Jun 5, 2024 by
corinwagen
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