Brain HPC Mopac Thermo
brain_hpc_mopac_thermo
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MOPAC thermochemistry analysis.
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 thermo
Predicting enthalpy, entropy, and Gibbs free energy for reaction analysis
Prompt: “Calculate thermodynamic properties with MOPAC”
brain_hpc_mopac_thermo(input_data=...)Usage notes
- MOPAC HPC module
- Layer 3 Docker container architecture
- GPU acceleration available where supported
ExampleGibbs energychargeenthalpyentropygeometryhamiltonianheat of formationmopacmultiplicityphase equilibriumtemperaturethermo