grimme-lab xtb issues - Githubissues

grimme-lab / xtb

Semiempirical Extended Tight-Binding Program Package

https://xtb-docs.readthedocs.io/

GNU Lesser General Public License v3.0

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issues

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xtb dock geometry "exploding" during optimization using GFN-FF

#1132 camattelaer opened 12 hours ago
0
xtb --ohess on certain computers

#1131 longdragoon opened 6 days ago
0
Failing CMake build for 6.7.1

#1130 greghjones opened 1 week ago
0
Can pTB method in xTB software caculate electronic coupling integrals

#1129 zhengcheng233 opened 1 week ago
0
Include PTB in README.md and references.bib

#1128 marcelmbn closed 1 week ago
0
CPCM-X Solvation Model Does Not Recognize Abbreviations for DMSO and THF

#1127 chselz opened 2 weeks ago
0
unclear "dock" documentation

#1126 camattelaer opened 2 weeks ago
2
Fix optimization issues after #982

#1125 foxtran closed 2 weeks ago
1
ORCA dipole moment print outs?

#1124 mim134 opened 3 weeks ago
1
Fix for GCC 14

#1121 foxtran closed 3 weeks ago
0
xtb's dependency hell

#1120 foxtran opened 4 weeks ago
0
ALPB and ddCOSMO not rotationally invariant

#1119 alanchienSDGR opened 1 month ago
5
Periodic boundary conditions not working for water dynamics

#1118 FranklinHu1 opened 1 month ago
0
`Invalid free` when running cpcmx on methane, only for certain solvents

#1115 TyBalduf opened 1 month ago
0
GFN-FF does not compute the electrostatic potential

#1114 selimsami opened 1 month ago
0
cannot use "--gfn 0" option with xtb 6.7.1

#1112 ElioChen closed 1 month ago
0
Parallel hessian calculation with gfnff fails

#1111 rasmusslothlundkvist opened 1 month ago
0
Difference in geometry (and energy) when using the bash `export XTBPATH` option.

#1110 jonathan-schoeps opened 1 month ago
1
xTB + GCC 14.1: multiple test fails

#1109 foxtran closed 3 weeks ago
3
Automatic UHF calculation for odd number of electrons

#1107 gasevic opened 2 months ago
4
Fix ICE for ifx 2024.1.0

#1106 foxtran closed 3 weeks ago
1
Allocate set%ffnb dynamically.

#1105 Thomas3R closed 2 months ago
0
Let `ffnb` have a dynamic size

#1104 marcelmbn closed 2 months ago
0
GFN-FF reparameterization for lanthanides and extension to actinides

#1103 Thomas3R closed 2 months ago
1
Update README.md with hints for macOS

#1102 marcelmbn closed 2 months ago
0
Unnecessary buildrequires

#1101 susilehtola opened 2 months ago
4
ANCOPT optimizer not consistent for `gcc @ macOS-14.6.1`

#1099 marcelmbn closed 2 months ago
1
Turn off EEQ and E_IES in GFN0?

#1098 r2stanton closed 2 months ago
1
GFN-FF reparameterization for lanthanides and extension to actinides

#1097 Thomas3R closed 2 months ago
2
Fix continuous delivery by updating download-artifact version

#1096 marcelmbn closed 2 months ago
1
XTB vertical electron affinity

#1095 HeheHahaHoHoHo opened 2 months ago
1
Bump actions/download-artifact from 2 to 4.1.7 in /.github/workflows

#1093 dependabot[bot] closed 2 months ago
0
compilation of `xtb` 6.7.1 failing

#1091 boegel opened 3 months ago
6
GFN-FF MD run stability problems

#1090 TadKalQM opened 3 months ago
1
aISS update

#1089 cplett closed 2 months ago
0
Remove `gcc-11` from CI on macOS as it got removed from the images

#1088 marcelmbn closed 3 months ago
0
Update GitHub workflow to latest state

#1087 marcelmbn closed 3 months ago
2
`--cosmo infinity` calculation fails for HS-

#1086 TyBalduf opened 3 months ago
0
Fix dftd4 tests by updating to more recent version

#1085 marcelmbn closed 3 months ago
0
Error on calculating the single point energy of graphene sheet.

#1084 haobamkisan closed 3 months ago
2
Some tests fail with gcc13 and higher

#1083 bjoe2k4 closed 3 months ago
0
Docs Error: ALPB Methanol Is Actually Supported

#1082 corinwagen opened 3 months ago
0
Make DFTD4 & multicharge dependencies optional

#1081 TyBalduf closed 3 months ago
1
CREST QCG with xtb 6.7.1: error while reading input coordinates

#1080 lizhiq16 closed 2 months ago
7
Dock module not working in xtb v6.7.1

#1079 icamps closed 2 months ago
2
Segfaults in aISS submodule with precompiled release 6.7.1

#1078 b-rousse closed 2 months ago
1
Add explanation for translation entropy constants

#1077 TyBalduf opened 3 months ago
5
Conda package of xtb

#1076 jevandezande opened 3 months ago
3
Point Charge Calculation

#1075 Janavi16-hub opened 3 months ago
1
Density output missing with periodic structure

#1074 nukenadal opened 3 months ago
0