Brain HPC Mopac Optimize
brain_hpc_mopac_optimize
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MOPAC geometry optimization.
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 |
convergence |
string | yes | Parameter convergence |
Examples
Example MOPAC hpc mopac optimize
Finding the minimum energy structure using semi-empirical methods
Prompt: “Optimize my molecule geometry with MOPAC”
brain_hpc_mopac_optimize(input_data=...)Usage notes
- MOPAC HPC module
- Layer 3 Docker container architecture
- GPU acceleration available where supported
Examplechargeconvergenceenergy minimizationgeometrygradienthamiltonianmopacmultiplicityoptimizationstationary pointstructure optimization