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openmopac
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mopac
Molecular Orbital PACkage
http://openmopac.net
GNU Lesser General Public License v3.0
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FORCETS bug fixes
#211
godotalgorithm
closed
5 days ago
1
Fix iprint==1 case in drcout
#210
godotalgorithm
closed
1 week ago
1
No table header in IRC output
#209
tomoya8
closed
1 week ago
2
Fix IRC table header printing
#208
godotalgorithm
closed
2 weeks ago
1
Wrong header line position in IRC trajectory output
#207
tomoya8
closed
2 weeks ago
1
Remove conditional printing of gradients in AUX file
#206
godotalgorithm
closed
3 weeks ago
0
Gradients not written to AUX file if smaller than 10^-4
#205
paulsaxe
closed
3 weeks ago
3
I want to avoid sorting Cartesian Gradients in QM/MM for communication with external MD.
#204
by-student-2017
closed
1 month ago
2
Diskless/stateless MOPAC API
#203
godotalgorithm
closed
1 week ago
3
Switch CI to Intel-based Mac runner
#202
godotalgorithm
closed
3 months ago
1
Fix Windows build type problem
#201
godotalgorithm
closed
4 months ago
2
ci: update actions/checkout
#200
nbehrnd
closed
5 months ago
5
XYZ & packaging bug fixes
#199
godotalgorithm
closed
5 months ago
1
Fix PDBOUT long comments
#198
godotalgorithm
closed
6 months ago
1
Update EXCITED test
#196
godotalgorithm
closed
7 months ago
1
Test case key-EXCITED fails on 32bit Intel (ia32/i386)
#195
mbanck
closed
7 months ago
1
Fix input reading bug in SADDLE feature
#194
godotalgorithm
closed
7 months ago
1
Fix BZ symmetry bug (again)
#193
godotalgorithm
closed
7 months ago
2
Intel compiler updates for BZ
#192
godotalgorithm
closed
7 months ago
2
Fix symmetry operations in BZ
#191
godotalgorithm
closed
7 months ago
2
Bug in BZ with symmetry operations
#190
godotalgorithm
closed
7 months ago
2
Very new user: Calculate the cartesian atomic coordinates for a molecule
#188
a-jp
closed
8 months ago
1
Fix translation vector summation cutoffs
#186
godotalgorithm
closed
8 months ago
1
New PM6-ORG bond (?) parameters
#185
garantes
closed
11 months ago
2
MolSSI branding
#184
godotalgorithm
closed
11 months ago
1
Finalize 22.1.0 release
#183
godotalgorithm
closed
11 months ago
1
Minor updates from Jimmy
#182
godotalgorithm
closed
11 months ago
1
Stress tensor & more consistent gradients in AUX
#181
godotalgorithm
closed
11 months ago
1
Add data & input files for PM6-ORG fitting process
#180
godotalgorithm
closed
11 months ago
0
Test the static build
#176
godotalgorithm
closed
11 months ago
1
Update README.md to prepare for v22.1.0
#175
godotalgorithm
closed
11 months ago
0
Various minor preparations for the 22.1.0 release
#174
godotalgorithm
closed
11 months ago
1
graphical installer, suggest: either explain "extra utilities", or drop the entry
#173
nbehrnd
closed
11 months ago
7
document MOPAC entry provided by DebiChem
#172
nbehrnd
closed
1 year ago
8
PDB partial charges & CMake NumPy detection
#171
godotalgorithm
closed
1 year ago
1
Revert BRZ keyword back to BZ
#170
godotalgorithm
closed
1 year ago
1
Merge July updates from JJPS
#169
godotalgorithm
closed
1 year ago
1
BZ Keyword
#168
kamischi
closed
1 year ago
3
Fix false negatives in testing
#167
godotalgorithm
closed
1 year ago
2
GEO_REF bias value reading chokes on 2nd character
#166
zfekete2
closed
1 year ago
2
Temporary PR to assist CCG w/ MOPAC building
#165
godotalgorithm
closed
1 year ago
0
Merge June updates from JJPS
#164
godotalgorithm
closed
1 year ago
1
SAS area discontinuities in COSMO tessellation
#163
godotalgorithm
opened
1 year ago
2
cmake error with newer python 3.11.2
#162
flatstik
closed
1 year ago
2
Smiles/inchi input and PDBQT output
#161
flatstik
closed
1 year ago
12
Fix GEO_REF constraint parsing & + extender bug
#160
godotalgorithm
closed
1 year ago
2
adds a new section to README.md for containers
#158
SinaMostafanejad
closed
1 year ago
6
Compile with debug symbols when CMAKE_BUILD_TYPE=Debug
#156
ntBre
closed
1 year ago
6
Fix AUX bug
#155
godotalgorithm
closed
1 year ago
1
Small inconsistencies in the AUX file
#154
paulsaxe
closed
1 year ago
0
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