Brain HPC Orca Constrained Opt
brain_hpc_orca_constrained_opt
Open in the interactive browser →
Optimize geometry with constraints using ORCA (Layer 3).
This tool wraps the orca package, which requires a valid third-party license. Availability depends on your Paramus deployment and license entitlements.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
geometry |
string | no | Parameter geometry |
constraints |
array | no | Parameter constraints |
method |
string | no | Parameter method |
basis_set |
string | no | Parameter basis_set |
charge |
integer | no | Parameter charge |
multiplicity |
integer | no | Parameter multiplicity |
timeout |
integer | no | Parameter timeout |
Examples
Example brain_hpc_orca_constrained_opt
Optimize geometry with constraints using ORCA (Layer 3).
Prompt: “Run constrained opt using orca”
Usage notes
- BRAIN Platform API: hpc.orca.constrained_opt
- Requires active BRAIN connection
basis_setcalculationschargeconstrained_optconstraintsgeometrymultiplicityorcatimeout