Brain HPC Mopac Frequencies
brain_hpc_mopac_frequencies
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MOPAC vibrational frequency calculation.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
geometry |
string | yes | Parameter geometry |
hamiltonian |
string | yes | Parameter hamiltonian |
charge |
string | yes | Parameter charge |
multiplicity |
string | yes | Parameter multiplicity |
temperature |
string | yes | Parameter temperature |
Examples
Example MOPAC hpc mopac frequencies
Characterizing molecular structure and identifying IR/Raman active modes
Prompt: “Calculate vibrational frequencies for my molecule”
brain_hpc_mopac_frequencies(input_data=...)Usage notes
- MOPAC HPC module
- Layer 3 Docker container architecture
- GPU acceleration available where supported
ExampleMOPACcalculationchargefrequenciesgeometryhamiltonianmultiplicitytemperaturevibrational