Brain HPC Orca Ic Mrcc
brain_hpc_orca_ic_mrcc
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Calculate IC-MRCC energy 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 |
active_electrons |
integer | no | Parameter active_electrons |
active_orbitals |
integer | no | Parameter active_orbitals |
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_ic_mrcc
Calculate IC-MRCC energy using ORCA (Layer 3).
Prompt: “Run ic mrcc using orca”
Usage notes
- BRAIN Platform API: hpc.orca.ic_mrcc
- Requires active BRAIN connection
active_electronsactive_orbitalsbasis_setcalculationschargegeometryic_mrccmultiplicityorcatimeout