grimme-lab/xtb

Issues

• `Invalid free` when running cpcmx on methane, only for certain solvents

  #1115 opened a month ago by TyBalduf
  0

• cannot use "--gfn 0" option with xtb 6.7.1

  #1112 opened a month ago by ElioChen
  0

• GFN-FF does not compute the electrostatic potential

  #1114 opened 2 months ago by selimsami
  0

• Parallel hessian calculation with gfnff fails

  #1111 opened 2 months ago by rasmusslothlundkvist
  0

• Difference in geometry (and energy) when using the bash `export XTBPATH` option.

  #1110 opened 2 months ago by jonathan-schoeps
  1

• xTB + GCC 14.1: multiple test fails

  #1109 opened 2 months ago by foxtran
  2

• Automatic UHF calculation for odd number of electrons

  #1107 opened 2 months ago by gasevic
  4

• Let `ffnb` have a dynamic size

  #1104 opened 2 months ago by marcelmbn
  0

• Unnecessary buildrequires

  #1101 opened 2 months ago by susilehtola
  4

• XTB vertical electron affinity

  #1095 opened 2 months ago by HeheHahaHoHoHo
  1

• ANCOPT optimizer not consistent for `gcc @ macOS-14.6.1`

  #1099 opened 2 months ago by marcelmbn
  1

• Turn off EEQ and E_IES in GFN0?

  #1098 opened 2 months ago by r2stanton
  1

• Some question while using the xtb PBC calculation with gfnff

  #1069 opened 2 months ago by qianmou2718
  1

• Add ability to select solvent model to C api

  #1065 opened 2 months ago by TyBalduf
  0

• Biological structure optimization issue

  #1032 opened 7 months ago by UlysseFerier
  3

• Minimum Hopping does not work in xtb 6.7.0 and 6.7.1

  #1063 opened 4 months ago by PJpUnkie
  1

• $FIX: not respecting fixation in xcontrol file anymore (v.6.7.1)

  #1073 opened 4 months ago by JayTheDog
  1

• GFN-FF MD run stability problems

  #1090 opened 3 months ago by TadKalQM
  1

• CM5 GFN2 charges

  #1050 opened 6 months ago by corinwagen
  1

• CREST QCG with xtb 6.7.1: error while reading input coordinates

  #1080 opened 3 months ago by lizhiq16
  7

• Dock module not working in xtb v6.7.1

  #1079 opened 3 months ago by icamps
  2

• Segfaults in aISS submodule with precompiled release 6.7.1

  #1078 opened 3 months ago by b-rousse
  1

• compilation of `xtb` 6.7.1 failing

  #1091 opened 3 months ago by boegel
  6

• Error on calculating the single point energy of graphene sheet.

  #1084 opened 3 months ago by haobamkisan
  2

• `--cosmo infinity` calculation fails for HS-

  #1086 opened 3 months ago by TyBalduf
  0

• Some tests fail with gcc13 and higher

  #1083 opened 3 months ago by bjoe2k4
  0

• Docs Error: ALPB Methanol Is Actually Supported

  #1082 opened 3 months ago by corinwagen
  0

• Conda package of xtb

  #1076 opened 4 months ago by jevandezande
  2

• Gibbs free energy calculations

  #1043 opened 4 months ago by danieleveclani
  1

• Add libiomp5md.dll to xtb-6.7.0-Windows-x86_64.zip

  #1062 opened 5 months ago by mdtoo
  0

• aISS docking issue on a biological structure

  #1034 opened 4 months ago by UlysseFerier
  4

• Point Charge Calculation

  #1075 opened 4 months ago by Janavi16-hub
  1

• Segfault w/ CPCM-X on small molecules

  #1049 opened 6 months ago by corinwagen
  4

• Density output missing with periodic structure

  #1074 opened 4 months ago by nukenadal
  0

• Where to read final total energy for xTB/CPCM-X calculation

  #1070 opened 4 months ago by mgarciarts
  3

• Mark OpenMP dependency as `language: 'fortran'` in meson/meson.build

  #1064 opened 4 months ago by TyBalduf
  2

• Hessian calculations with GFN-FF fail

  #1054 opened 5 months ago by ppinski-hqs
  2

• File reads fail with ifx compilation

  #1059 opened 5 months ago by TyBalduf
  2

• A Warning Appears with Reactor

  #1058 opened 5 months ago by Rintontin
  0

• hess and ohess don't support diatomic molecules?

  #1052 opened 5 months ago by longdragoon
  2

• Perplexing Fukui Indices

  #1041 opened 5 months ago by corinwagen
  5

• Update docs mentioning `xtb-python`

  #1055 opened 5 months ago by Andrew-S-Rosen
  1

• Hessian calculation with non-equilibrium geometry crashes instead of printing a warning

  #1053 opened 5 months ago by ppinski-hqs
  1

• Fock contribution Matrices unit in the SCF

  #1047 opened 6 months ago by Siyavash-Moradi
  0

• Can I apply unilateral periodic box condition separately for each molecules?

  #1046 opened 6 months ago by OkKakao
  1

• A question about PTB

  #1040 opened 6 months ago by vladislavivanistsev
  1

• Build Error When Enabling GPU Support: Unsupported C Standard

  #1035 opened 6 months ago by ORCAaAaA-ui
  2

• Remove or improve fragment printout

  #1039 opened 6 months ago by awvwgk
  0

• NAMD/ORCA: Could not find QM output file Error

  #1031 opened 7 months ago by angeyx
  1

• LMO calculation for alkali atoms

  #1033 opened 7 months ago by UlysseFerier
  0