Brain HPC Xtb Frequency
brain_hpc_xtb_frequency
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XTB vibrational frequency analysis.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
geometry |
string | yes | Parameter geometry |
charge |
string | yes | Parameter charge |
uhf |
string | yes | Parameter uhf |
method |
string | yes | Parameter method |
Examples
xTB Frequency Calculation
Computing vibrational frequencies for thermochemistry and IR spectra
Prompt: “Calculate vibrational frequencies of my optimized molecule with xTB”
brain_hpc_xtb_frequency(geometry='molecule.xyz', charge='0', uhf='0', method='GFN2-xTB')Usage notes
- xTB HPC module
- Layer 3 Docker container architecture
- GPU acceleration available where supported
Calculationchargefrequencygeometryuhfvibrationalxtb