openmopac/mopac

Issues

• Printing the THREADS values

  #214 opened a month ago by miroi
  1

• Numerical problems with small unit cells

  #212 opened 3 months ago by godotalgorithm
  0

• No table header in IRC output

  #209 opened 3 months ago by tomoya8
  2

• Wrong header line position in IRC trajectory output

  #207 opened 3 months ago by tomoya8
  1

• Gradients not written to AUX file if smaller than 10^-4

  #205 opened 3 months ago by paulsaxe
  3

• I want to avoid sorting Cartesian Gradients in QM/MM for communication with external MD.

  #204 opened 4 months ago by by-student-2017
  2

• Test case key-EXCITED fails on 32bit Intel (ia32/i386)

  #195 opened 10 months ago by mbanck
  1

• Bug in BZ with symmetry operations

  #190 opened 10 months ago by godotalgorithm
  2

• Very new user: Calculate the cartesian atomic coordinates for a molecule

  #188 opened a year ago by a-jp
  1

• New PM6-ORG bond (?) parameters

  #185 opened a year ago by garantes
  2

• graphical installer, suggest: either explain "extra utilities", or drop the entry

  #173 opened a year ago by nbehrnd
  7

• Gradients on the cell not available for most calculations

  #131 opened a year ago by paulsaxe
  2

• Questions regarding some specific parameters

  #97 opened a year ago by ggoetten
  7

• Coordinate output in AUX file has too few significant figures

  #132 opened a year ago by paulsaxe
  2

• External point charges

  #135 opened a year ago by aizvorski
  4

• Static build broken

  #142 opened a year ago by mbanck
  4

• Shared build, but no shared library

  #143 opened a year ago by mbanck
  3

• Smiles/inchi input and PDBQT output

  #161 opened a year ago by flatstik
  12

• cmake error with newer python 3.11.2

  #162 opened a year ago by flatstik
  2

• BZ Keyword

  #168 opened a year ago by kamischi
  3

• GEO_REF bias value reading chokes on 2nd character

  #166 opened a year ago by zfekete2
  2

• SAS area discontinuities in COSMO tessellation

  #163 opened a year ago by godotalgorithm
  2

• NQH-flipper

  #83 opened 2 years ago by flatstik
  5

• GEO_REF="self"0 requires DEBUG

  #152 opened a year ago by flatstik
  7

• Small inconsistencies in the AUX file

  #154 opened a year ago by paulsaxe
  0

• Missing INDO CISD Output Block (as in MOPAC2016) in the new MOPAC v22.0.6

  #149 opened 2 years ago by QuChem
  1

• Missing TOTAL ENERGY, ELECTRONIC ENERGY, and CORE-CORE REPULSION

  #66 opened 2 years ago by godotalgorithm
  1

• Segfault on INDO calculation

  #81 opened 2 years ago by afandiadib
  4

• Crashes on osx-arm64 conda-forge version

  #104 opened 2 years ago by godotalgorithm
  1

• Keywords in strings

  #133 opened 2 years ago by godotalgorithm
  1

• Something like "JOB ENDED NORMALLY" or "MOPAC DONE"

  #128 opened 2 years ago by nwmoriarty
  8

• Script for generating AM1-BCC charges?

  #94 opened 2 years ago by ghutchis
  9

• Licence/Copyright issues

  #144 opened 2 years ago by mbanck
  2

• Optimize a chain or multiple residues

  #130 opened 2 years ago by davidoskky
  2

• Is convergence in Mopac v22 inferior to Mopac2016?

  #129 opened 2 years ago by nwmoriarty
  2

• All tests fail with shutil.SameFileError

  #120 opened 2 years ago by ntBre
  2

• Clarify license

  #117 opened 2 years ago by aizvorski
  2

• Flang-compiled MOPAC problems

  #109 opened 2 years ago by godotalgorithm
  1

• 22.0.3 symbol error on Scientific Linux release 7.9 (Nitrogen)

  #87 opened 2 years ago by jasonccole
  5

• Segfault with symmetry calculations

  #92 opened 2 years ago by flatstik
  1

• NMR calculations and pH

  #84 opened 2 years ago by flatstik
  1

• pdb_compare2 test still fails

  #88 opened 2 years ago by susilehtola
  0

• Tests still fail on Fedora

  #89 opened 2 years ago by susilehtola
  0

• residues test fails on Fedora

  #80 opened 2 years ago by susilehtola
  5

• Compilation problem with latest github pull (27.06.2022)

  #82 opened 2 years ago by flatstik
  6

• MOPAC fails to link

  #76 opened 2 years ago by susilehtola
  1

• crambin test fails on s390x

  #78 opened 2 years ago by susilehtola
  3

• Hard to reproduce test failures

  #67 opened 2 years ago by susilehtola
  4

• OpenMP library conflicts on Linux

  #73 opened 2 years ago by godotalgorithm
  0

• AUX file corruption & crashes for large MOZYME calculations

  #68 opened 2 years ago by godotalgorithm
  0