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MRChemSoft
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mrchem
MultiResolution Chemistry
GNU Lesser General Public License v3.0
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Add documetation on use with QCEngine
#441
robertodr
closed
1 year ago
3
Vecmult
#440
gitpeterwind
closed
1 year ago
2
Nuclear potential
#439
Christian48596
closed
1 year ago
3
Broken when mrcpp uses OpenMPI: ld: error: undefined symbol: mrcpp::SharedMemory::SharedMemory(int, int)
#438
yurivict
opened
1 year ago
1
Excited states solver
#437
Gabrielgerez
opened
1 year ago
2
Four component orbitals
#436
ilfreddy
closed
7 months ago
1
Cube guess rsp
#435
Gabrielgerez
closed
1 year ago
1
Add cube guess test
#434
Gabrielgerez
closed
1 year ago
2
Delete tests/Testing/Temporary directory
#433
robertodr
closed
1 year ago
1
Unspaghettify CUBEparser.py
#432
Gabrielgerez
closed
1 year ago
3
Installing in mac
#431
Gabrielgerez
opened
1 year ago
1
Prepare MRChem-v1.1.1
#430
stigrj
closed
1 year ago
4
Use dynamic thrs in initial SCRF
#429
stigrj
closed
1 year ago
2
Update input parser
#428
robertodr
closed
1 year ago
1
Tests fail in Fedora due to broken pyparsing compatibility
#427
susilehtola
closed
1 year ago
11
0-th iteration with SCRF too strict
#426
Gabrielgerez
closed
1 year ago
1
Post-release cleanup
#425
stigrj
closed
1 year ago
1
Prepare MRChem-v1.1
#424
stigrj
closed
1 year ago
0
add reaction energy to GroundStateSolver printout
#423
Gabrielgerez
closed
2 years ago
4
Add alternative way of running MRChem in Betzy to docs
#422
Gabrielgerez
closed
1 year ago
5
3 small bug fixes
#421
gitpeterwind
closed
2 years ago
1
Fix importing of pyparsing
#420
robertodr
closed
2 years ago
1
Questionable radii in periodictable.py
#419
Gabrielgerez
closed
11 months ago
3
Fix trivial typos in README
#418
stigrj
closed
2 years ago
1
Update parselglossy and input parser
#417
robertodr
closed
2 years ago
4
Update solvent related input
#416
stigrj
closed
2 years ago
37
Update Slurm version in Singularity recipe
#415
stigrj
closed
2 years ago
1
Update betzy_example.job
#414
gitpeterwind
closed
2 years ago
1
Add periodic methods to MRCHEM
#413
bjorgve
closed
7 months ago
1
Update H2O test to use translate=true instead of explicitly setting t…
#412
Brakjen
closed
2 years ago
1
Bugfix translate molecule
#411
Brakjen
closed
2 years ago
2
Translate molecule failing
#410
stigrj
closed
2 years ago
1
Cannot run without input
#409
Gabrielgerez
opened
2 years ago
6
Print information about the external environments
#408
Brakjen
closed
2 years ago
25
Update Catch to 2.13.5
#407
stigrj
closed
2 years ago
1
There is no information about the `Environment` in outputs from calculations using solvent
#406
Brakjen
closed
1 year ago
7
Bring the schemas à jour
#405
Brakjen
closed
2 years ago
2
Input parsing cleaning and PhysConsts from QCelemental
#404
Brakjen
closed
2 years ago
33
Bugfix in input parser (+ license updates to 2022)
#403
Brakjen
closed
2 years ago
2
Sanity checking the multiplicity during input parsing
#402
Brakjen
closed
2 years ago
1
ZORA implementation
#401
Brakjen
closed
2 years ago
8
Add SAD_GTO guess with 3-21G instead of Hydrogen AOs
#400
stigrj
closed
2 years ago
3
Enabling `sad_dz` initial guess for the 5th row elements
#399
Brakjen
closed
2 years ago
5
Bugfixes
#398
stigrj
closed
2 years ago
1
saga.env has wrong python module version
#397
Gabrielgerez
closed
2 years ago
0
Abort on restricted open-shell
#396
stigrj
closed
2 years ago
0
Excitation energies
#395
Gabrielgerez
closed
1 year ago
3
Misc
#394
stigrj
closed
2 years ago
1
Add container build workflow
#393
stigrj
closed
2 years ago
6
Create OBJECT library from MRChem sources
#392
robertodr
closed
2 years ago
2
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