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MRChemSoft
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mrchem
MultiResolution Chemistry
GNU Lesser General Public License v3.0
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Add .zenodo.json and update author list
#295
stigrj
closed
4 years ago
2
Update external to official MRCPP-1.2.0 and XCFun-2.0.0
#294
stigrj
closed
4 years ago
14
Update Gemfile.lock
#293
robertodr
closed
4 years ago
3
ZORA implementaton
#292
ilfreddy
closed
2 years ago
3
Bugfixes
#291
stigrj
closed
4 years ago
7
JSON output
#290
stigrj
closed
4 years ago
4
one- and two-electron operators
#289
ilfreddy
opened
4 years ago
5
Guess cleanup part 4: Final touches
#288
stigrj
closed
4 years ago
2
Guess cleanup part 3: Response
#287
stigrj
closed
4 years ago
1
Testing
#286
stigrj
closed
4 years ago
0
Testing
#285
stigrj
closed
4 years ago
1
Testing
#284
stigrj
closed
4 years ago
0
Testing
#283
stigrj
closed
4 years ago
0
Testing
#282
stigrj
closed
4 years ago
0
Test GitHub app
#281
stigrj
closed
4 years ago
0
Testing
#280
stigrj
closed
4 years ago
0
Testing
#279
stigrj
closed
4 years ago
1
Testing
#278
stigrj
closed
4 years ago
0
Guess cleanup part 2: Checkpointing
#277
stigrj
closed
4 years ago
2
Guess cleanup part 1: MW guess
#276
stigrj
closed
4 years ago
6
Cleanups
#275
stigrj
closed
4 years ago
1
Remove unused files
#274
stigrj
closed
4 years ago
1
Bugfix: MPI numerically exact CORE and SAD guess
#273
stigrj
closed
4 years ago
2
Fix displayed final precision in response
#272
stigrj
closed
4 years ago
3
Input default
#271
stigrj
closed
4 years ago
1
Property printing
#270
stigrj
closed
4 years ago
2
Fix debug/release combo fail
#269
stigrj
closed
4 years ago
13
Update compiler flags
#268
stigrj
closed
4 years ago
2
Modernize energy calculation
#267
bjorgve
closed
4 years ago
2
Install fix
#266
stigrj
closed
4 years ago
2
Checkpointing and MW guess
#265
stigrj
closed
4 years ago
2
Polish externals and update XCFun
#264
robertodr
closed
4 years ago
3
Fix fetching of Eigen3
#263
ilfreddy
closed
4 years ago
4
Release for externals
#262
robertodr
closed
4 years ago
27
Quotes removed in setup_command
#261
ilfreddy
closed
4 years ago
11
New poisson
#260
gitpeterwind
closed
4 years ago
9
Derivative of the exact exchange operator
#259
ilfreddy
closed
4 years ago
12
Quadrupole moment
#258
stigrj
closed
4 years ago
1
Accept json format in input files
#257
bjorgve
closed
4 years ago
3
Add sanity check for atomic coordinates
#256
stigrj
closed
4 years ago
1
Get a DOI from Zenodo
#255
robertodr
closed
4 years ago
1
Import latest config changes from MRCPP
#254
stigrj
closed
4 years ago
6
Bugfix complex
#253
stigrj
closed
4 years ago
6
bugfix, wait for bank
#252
gitpeterwind
closed
4 years ago
2
Bug fix #244: Core initial guess
#251
stigrj
closed
4 years ago
2
MRChem v0.2.2
#250
stigrj
closed
4 years ago
2
MPI fixes
#249
stigrj
closed
4 years ago
5
DFT cleanup
#248
stigrj
closed
4 years ago
1
Cleanup mrchem.in
#247
stigrj
closed
4 years ago
1
z function implemented
#246
ilfreddy
closed
4 years ago
4
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