Comments (4)
leeping
commented on July 4, 2024
Hello there,
I'm happy for ORCA to be included but I am not very familiar with the input file format. Mainly someone who is familiar with the format needs to implement an Engine object and contribute it back to the main repository.
geomeTRIC does have an interface to QCEngine and that seems to have some ongoing Orca support: MolSSI/QCEngine#178
Thanks,
- Lee-Ping
from geometric.
stenczelt
commented on July 4, 2024
@leeping ASE has an ORCA calculator, with #129 you will have energies and forces with that immediately. ASE most likely cannot read hessians if ORCA can calculate and dump those.
from geometric.
stenczelt
commented on July 4, 2024
see #143 now
from geometric.
Related Issues (20)
- Energy restraints and PES modification design
- "pip install geometric" installs an outdated version, incompatible with recent pyscf HOT 1
- Cryptic error messages when trying to constrain linear torsions HOT 1
- Virtual site HOT 7
- optimizer crash HOT 4
- New minor release? HOT 5
- [BUG] Logging configuration update causes issue in default case of no logging configured HOT 6
- [BUG] Running Transition=True fails with geometric_run_json HOT 1
- Using all the cores while minimizing the structure HOT 1
- Add option to allow success on reaching maxiter HOT 2
- xTB support request HOT 7
- TypeError when calling geomeTRIC from pyscf HOT 4
- Bug for constraints type "xyz" in run_json.py HOT 3
- Use of `os.exit` makes geomeTRIC unusable in pipelines HOT 2
- OpenMM warning log HOT 6
- Duplicate logging information HOT 4
- TURBOMOLE support? HOT 12
- Do geometric.internal.MultiDihedral constraints work? HOT 2
- Failed on creating a new Cartesian with the old Cartesian and the different in internal coordinate HOT 4
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