Issues
- 4
QMMM theory combined with NEB-TS
#423 opened by 0xBytefuzz - 4
Request for Assistance: Detailed MM Energy Components in QM/MM Single-Point Energy Calculations
#421 opened by 0xBytefuzz - 8
Running NEB with mofilesdir through Knarr interface
#419 opened by Lisa-Phan - 4
ASH:MM part of QM/MM
#420 opened by MilesYyh - 1
- 2
- 6
Questions about imitating your QM/MM interface
#416 opened by Wodnerstruck - 0
geometric update
#347 opened by RagnarB83 - 4
PySCF interface: general overhaul
#366 opened by RagnarB83 - 0
DMRG-pyscf interface
#359 opened by RagnarB83 - 2
š§¹ Cleanup files and structure
#394 opened by Anselmoo - 0
OpenMM 8.0
#358 opened by RagnarB83 - 9
geomeTRIC Attribute error
#373 opened by erfantoloue - 1
A wrong message about XTB
#379 opened by kol0760 - 0
Documentation: jobtypes
#302 opened by RagnarB83 - 2
Heating up function
#313 opened by RagnarB83 - 1
Consistent return of job-functions
#343 opened by RagnarB83 - 0
OpenMM_Modeller + first MD tools
#363 opened by RagnarB83 - 2
Add dispersion corrections to PySCF interface
#365 opened by mkrompiec - 1
NWChem interface
#371 opened by RagnarB83 - 6
Pyscf does not work in parallel
#364 opened by mkrompiec - 5
PySCF interface: newton converger
#369 opened by mkrompiec - 3
PySCF interface: ECP support
#370 opened by mkrompiec - 2
ROHF/ROKS support in PySCF interface
#368 opened by mkrompiec - 0
NEB: cleanup
#367 opened by RagnarB83 - 0
Dice interface
#357 opened by RagnarB83 - 0
Timings for composite jobs
#356 opened by RagnarB83 - 0
QMtheories: versions
#355 opened by RagnarB83 - 0
add_atoms_to_system_CHARMM:
#354 opened by RagnarB83 - 1
PythonCall debugging
#312 opened by RagnarB83 - 1
- 0
Enable mechanical embedding for QM/MM gradient
#352 opened by RagnarB83 - 0
Interface to sparrow
#351 opened by RagnarB83 - 0
CBS gradient
#350 opened by RagnarB83 - 0
- 0
Dalton project
#348 opened by RagnarB83 - 0
QUICK interface
#346 opened by RagnarB83 - 0
- 1
linear check
#344 opened by RagnarB83 - 0
geometric interface fixes
#338 opened by RagnarB83 - 0
Hessian assembly for large systems
#341 opened by RagnarB83 - 0
- 0
IDPP-TS todo
#339 opened by RagnarB83 - 0
Numfreq parallelization
#331 opened by RagnarB83 - 0
- 0
Model Hessians
#337 opened by RagnarB83 - 1
Singlepoint_fragments
#336 opened by RagnarB83 - 0
Locally dense approach
#335 opened by RagnarB83 - 0
- 1
CC_CBS_Theory
#314 opened by RagnarB83