Brain HPC Orca Xas
brain_hpc_orca_xas
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Calculate XAS spectrum 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 |
target_element |
string | no | Parameter target_element |
edge |
string | no | Parameter edge |
n_roots |
integer | no | Parameter n_roots |
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_xas
Calculate XAS spectrum using ORCA (Layer 3).
Prompt: “Run xas using orca”
Usage notes
- BRAIN Platform API: hpc.orca.xas
- Requires active BRAIN connection
basis_setcalculationschargeedgegeometrymultiplicityn_rootsorcatarget_elementtimeoutxas