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Issues list

Can pTB method in xTB software caculate electronic coupling integrals
#1129 opened Nov 14, 2024 by zhengcheng233
CPCM-X Solvation Model Does Not Recognize Abbreviations for DMSO and THF enhancement New feature or request
#1127 opened Nov 5, 2024 by chselz
unclear "dock" documentation enhancement New feature or request
#1126 opened Nov 4, 2024 by camattelaer
@cplett
2
ORCA dipole moment print outs? external Issues related to external programs depending on this project
#1124 opened Nov 2, 2024 by mim134
1
xtb's dependency hell build Build system related issues (OS, compilers, meson)
#1120 opened Oct 26, 2024 by foxtran
@Albkat
ALPB and ddCOSMO not rotationally invariant bug Something isn't working
#1119 opened Oct 23, 2024 by alanchienSDGR
5
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 This report has not yet been confirmed by the developers
#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
@Thomas3R
Difference in geometry (and energy) when using the bash export XTBPATH option. bug Something isn't working
#1110 opened Oct 1, 2024 by jonathan-schoeps
1
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
@gasevic @marcelmbn
4
Unnecessary buildrequires bug Something isn't working build Build system related issues (OS, compilers, meson)
#1101 opened Sep 17, 2024 by susilehtola
@Thomas3R @Albkat
4
XTB vertical electron affinity unconfirmed This report has not yet been confirmed by the developers
#1095 opened Sep 10, 2024 by HeheHahaHoHoHo
@haneug
1
compilation of xtb 6.7.1 failing build Build system related issues (OS, compilers, meson)
#1091 opened Aug 22, 2024 by boegel
6
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
@cplett
1
--cosmo infinity calculation fails for HS- unconfirmed This report has not yet been confirmed by the developers
#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
@marcelmbn @Albkat
3
Point Charge Calculation help wanted Extra attention is needed
#1075 opened Aug 3, 2024 by Janavi16-hub
@marcelmbn
1
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
3
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
1
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
@Albkat
A Warning Appears with Reactor unconfirmed This report has not yet been confirmed by the developers
#1058 opened Jun 22, 2024 by Rintontin
ProTip! Updated in the last three days: updated:>2024-11-12.