Brain HPC Mopac Single Point
brain_hpc_mopac_single_point
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Run a MOPAC single-point energy calculation. Computes heat of formation, electronic energy, and molecular properties using semi-empirical quantum methods.
Parameters
| Name | Type | Required | Description |
|---|---|---|---|
geometry |
string | yes | XYZ coordinates, one atom per line: symbol x y z (Angstrom). Example: O 0.0 0.0 0.1173 H 0.0 0.7572 -0.4692 H 0.0 -0.7572 -0.4692 |
hamiltonian |
string | no | Semi-empirical method: PM7, PM6, AM1, RM1, PM3, MNDO (default: PM7) |
charge |
integer | no | Molecular charge (default: 0) |
multiplicity |
integer | no | Spin multiplicity 2S+1: 1=singlet, 2=doublet, 3=triplet (default: 1) |
keywords |
string | no | Additional MOPAC keywords, space-separated: 1SCF, PRECISE, VECTORS, EF, etc. |
Examples
Example MOPAC hpc mopac single point
Getting a quick energy evaluation without geometry optimization
Prompt: “Calculate single point energy with MOPAC”
brain_hpc_mopac_single_point(input_data=...)Usage notes
- MOPAC HPC module
- Layer 3 Docker container architecture
- GPU acceleration available where supported
Examplecalculationchargeenergygeometryhamiltoniankeywordsmopacmultiplicitypointsingle