Brain HPC Xtb Hessian
brain_hpc_xtb_hessian
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XTB Hessian/frequency calculation.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
geometry |
string | no | Parameter geometry |
method |
string | no | Parameter method |
charge |
integer | no | Parameter charge |
uhf |
integer | no | Parameter uhf |
timeout |
integer | no | Parameter timeout |
Examples
Example brain_hpc_xtb_hessian
XTB Hessian/frequency calculation.
Prompt: “Run hessian using xtb”
Example brain_hpc_xtb_hessian_documentation
Documentation
Prompt: “Run documentation using xtb”
Example brain_hpc_xtb_hessian_examples
Examples
Prompt: “Run examples using xtb”
Example brain_hpc_xtb_hessian_usage_guide
Usage Guide
Prompt: “Run usage guide using xtb”
Usage notes
- BRAIN Platform API: hpc.xtb.hessian
- Requires active BRAIN connection
- BRAIN Platform API: hpc.xtb.hessian.documentation
- BRAIN Platform API: hpc.xtb.hessian.examples
- BRAIN Platform API: hpc.xtb.hessian.usage_guide
calculationschargegeometryhessiantimeoutuhfusage_guidextb